# HG changeset patch
# User recetox
# Date 1751288650 0
# Node ID 50836782d36fbf08ff1f8ba590d5496745cc7def
# Parent  9e83636da9d397380f5781fff869a6dcd35430e2
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a

diff -r 9e83636da9d3 -r 50836782d36f help.xml
--- a/help.xml	Thu Nov 14 15:12:29 2024 +0000
+++ b/help.xml	Mon Jun 30 13:04:10 2025 +0000
@@ -3,8 +3,7 @@
         Documentation
             The Python library matchms provides functions to convert, filter and compare mass spectrometry data.
             For an overview of the different galaxy modules, see the figure below.
-            For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst
-            and https://matchms.readthedocs.io/en/latest/ for the Python API.
+            For detailed documentation on the tool, see https://matchms.readthedocs.io/en/latest/ for the Python API.
 
         Overview
             .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png
@@ -16,8 +15,7 @@
     <token name="@HELP_matchms_networking@">
         <![CDATA[
         Documentation
-        For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst
-        and https://matchms.readthedocs.io/en/latest/.
+        For documentation on the tool see https://matchms.readthedocs.io/en/latest/.
         
         **Upstream Tools**
 
diff -r 9e83636da9d3 -r 50836782d36f macros.xml
--- a/macros.xml	Thu Nov 14 15:12:29 2024 +0000
+++ b/macros.xml	Mon Jun 30 13:04:10 2025 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">0.27.0</token>
+    <token name="@TOOL_VERSION@">0.30.2</token>
 
     <xml name="creator">
         <creator>
diff -r 9e83636da9d3 -r 50836782d36f matchms_convert.xml
--- a/matchms_convert.xml	Thu Nov 14 15:12:29 2024 +0000
+++ b/matchms_convert.xml	Mon Jun 30 13:04:10 2025 +0000
@@ -1,4 +1,4 @@
-<tool id="matchms_convert" name="matchms convert" version="@TOOL_VERSION@+galaxy0" profile="21.05">
+<tool id="matchms_convert" name="matchms convert" version="@TOOL_VERSION@+galaxy0" profile="23.0" license="MIT">
     <description>convert between mass spectral library formats (.mgf/.msp/.json) using matchms</description>
     
     <macros>
@@ -99,52 +99,75 @@
         </data>
     </outputs>
 
-    <tests>
-        <test>
-            <param name="spectral_library" value="similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp" ftype="msp"/>
-            <param name="harmonization_metadata" value="False"/>
+<tests>
+    <!-- Test 1: Convert to MGF -->
+    <test>
+        <conditional name="output_file">
             <param name="output_format" value="mgf"/>
-            <output name="converted_library" file="convert/mgf_out.mgf" ftype="mgf"/>
-        </test>
-        <test>
-            <param name="spectral_library" value="similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp" ftype="msp"/>
-            <param name="harmonization_metadata" value="False"/>
+        </conditional>
+        <param name="spectral_library" value="similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp" ftype="msp"/>
+        <param name="harmonization_metadata" value="False"/>
+        <output name="converted_library" file="convert/mgf_out.mgf" ftype="mgf"/>
+    </test>
+
+    <!-- Test 2: Convert to JSON -->
+    <test>
+        <conditional name="output_file">
             <param name="output_format" value="json"/>
-            <output name="converted_library" file="convert/json_out.json" ftype="json"/>
-        </test>
-        <test>
-            <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
-            <param name="harmonization_metadata" value="False"/>
+        </conditional>
+        <param name="spectral_library" value="similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp" ftype="msp"/>
+        <param name="harmonization_metadata" value="False"/>
+        <output name="converted_library" file="convert/json_out.json" ftype="json"/>
+    </test>
+
+    <!-- Test 3: Convert to MSP with matchms style -->
+    <test>
+        <conditional name="output_file">
+            <param name="output_format" value="msp"/>
             <param name="export_peak_comments" value="False"/>
-            <param name="output_format" value="msp"/>
             <param name="export_style" value="matchms"/>
-            <output name="converted_library" file="convert/msp_out.msp" ftype="msp"/>
-        </test>
-        <test>
-            <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
-            <param name="harmonization_metadata" value="True"/>
-            <param name="export_peak_comments" value="False"/>
+        </conditional>
+        <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
+        <param name="harmonization_metadata" value="False"/>
+        <output name="converted_library" file="convert/msp_out.msp" ftype="msp"/>
+    </test>
+
+    <!-- Test 4: Convert to MSP with harmonization -->
+    <test>
+        <conditional name="output_file">
             <param name="output_format" value="msp"/>
+            <param name="export_peak_comments" value="False"/>
             <param name="export_style" value="matchms"/>
-            <output name="converted_library" file="convert/harmonized_msp_out.msp" ftype="msp"/>
-        </test>
-        <test>
-            <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
-            <param name="harmonization_metadata" value="True"/>
+        </conditional>
+        <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
+        <param name="harmonization_metadata" value="True"/>
+        <output name="converted_library" file="convert/harmonized_msp_out.msp" ftype="msp"/>
+    </test>
+
+    <!-- Test 5: Convert to MSP with peak comments -->
+    <test>
+        <conditional name="output_file">
+            <param name="output_format" value="msp"/>
             <param name="export_peak_comments" value="True"/>
+            <param name="export_style" value="matchms"/>
+        </conditional>
+        <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
+        <param name="harmonization_metadata" value="True"/>
+        <output name="converted_library" file="convert/harmonized_msp_peakcomments_out.msp" ftype="msp"/>
+    </test>
+
+    <!-- Test 6: Convert to MSP with ms-lima style -->
+    <test>
+        <conditional name="output_file">
             <param name="output_format" value="msp"/>
-            <param name="export_style" value="matchms"/>
-            <output name="converted_library" file="convert/harmonized_msp_peakcomments_out.msp" ftype="msp"/>
-        </test>
-        <test>
-            <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
-            <param name="harmonization_metadata" value="True"/>
             <param name="export_peak_comments" value="False"/>
-            <param name="output_format" value="msp"/>
             <param name="export_style" value="ms_lima"/>
-            <output name="converted_library" file="convert/ms_lima_output.msp" ftype="msp"/>
-        </test>
-    </tests>
+        </conditional>
+        <param name="spectral_library" value="convert/mgf_out.mgf" ftype="mgf"/>
+        <param name="harmonization_metadata" value="True"/>
+        <output name="converted_library" file="convert/ms_lima_output.msp" ftype="msp"/>
+    </test>
+</tests>
 
 
     <help><![CDATA[
diff -r 9e83636da9d3 -r 50836782d36f test-data/add_key/add_key_test2_out.msp
--- a/test-data/add_key/add_key_test2_out.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/add_key/add_key_test2_out.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,7 +9,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 COLLISION_ENERGY: 70eV
@@ -18,10 +18,11 @@
 ADDUCT: [M]+
 TOOL_USED: matchms
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
+COMPOUND_NAME: Phenanthrene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -32,7 +33,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Phenanthrene
 RETENTION_TIME: None
 RETENTION_INDEX: 1832.9
 COLLISION_ENERGY: 70eV
@@ -42,9 +42,9 @@
 ADDUCT: [M]+
 TOOL_USED: matchms
 NUM PEAKS: 5
-152.0619    0.1657993569424221
-176.062     0.24558560966311757
-177.06982   0.12764433529926775
-178.0775    1.0
-179.08078   0.16394988149600653
+152.0619	0.1657993569424221
+176.062	0.24558560966311757
+177.06982	0.12764433529926775
+178.0775	1.0
+179.08078	0.16394988149600653
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/add_key/out_matchms_add_key.msp
--- a/test-data/add_key/out_matchms_add_key.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/add_key/out_matchms_add_key.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -5,63 +5,63 @@
 SPECTRUMTYPE: Centroid
 TOOL_USED: matchms
 NUM PEAKS: 57
-138.9121    10186226.0
-148.9337    1008656.0
-175.0641    26780143.0
-186.1095    2675456.0
-196.8658    21390430.0
-198.8647    21688594.0
-200.8848    7742528.0
-206.9034    26130980.0
-216.9205    32607700.0
-234.0134    2550129.0
-254.8252    23747536.0
-256.8215    31377637.0
-258.8237    15532799.0
-266.8652    9805546.0
-268.8537    3090354.0
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
-342.8093    3285552.0
-349.9455    2050695.0
-350.9875    6150799.0
-351.941     1965882.0
-366.8281    3253770.0
-370.7418    9765463.0
-372.7383    19374863.0
-382.8218    12815572.0
-384.8177    8311500.0
-392.7685    10913351.0
-413.2664    3965867.0
-426.7772    5431633.0
-428.7834    8554675.0
-434.7287    9943329.0
-436.8161    3705247.0
-440.7322    10603010.0
-442.7401    8271752.0
-450.7016    8762673.0
-460.7076    4528973.0
-462.7862    2123666.0
-484.7242    4273989.0
-486.7743    4886062.0
-488.6825    12267966.0
-492.744     7662344.0
-494.8953    7188793.0
-498.8794    6811405.0
-500.8484    6520691.0
-502.7832    3567833.0
-510.763     4989757.0
-518.7415    4243468.0
-546.6093    7177067.0
-550.6949    6104789.0
-566.5977    5171811.0
-612.6927    2005587.0
-676.6436    1982714.0
-800.4451    2792137.0
+138.9121	10186226.0
+148.9337	1008656.0
+175.0641	26780143.0
+186.1095	2675456.0
+196.8658	21390430.0
+198.8647	21688594.0
+200.8848	7742528.0
+206.9034	26130980.0
+216.9205	32607700.0
+234.0134	2550129.0
+254.8252	23747536.0
+256.8215	31377637.0
+258.8237	15532799.0
+266.8652	9805546.0
+268.8537	3090354.0
+306.9914	3169316.0
+312.7841	10051801.0
+316.7777	10734168.0
+322.8157	6317648.0
+324.9549	8619910.0
+334.849	4178412.0
+342.8093	3285552.0
+349.9455	2050695.0
+350.9875	6150799.0
+351.941	1965882.0
+366.8281	3253770.0
+370.7418	9765463.0
+372.7383	19374863.0
+382.8218	12815572.0
+384.8177	8311500.0
+392.7685	10913351.0
+413.2664	3965867.0
+426.7772	5431633.0
+428.7834	8554675.0
+434.7287	9943329.0
+436.8161	3705247.0
+440.7322	10603010.0
+442.7401	8271752.0
+450.7016	8762673.0
+460.7076	4528973.0
+462.7862	2123666.0
+484.7242	4273989.0
+486.7743	4886062.0
+488.6825	12267966.0
+492.744	7662344.0
+494.8953	7188793.0
+498.8794	6811405.0
+500.8484	6520691.0
+502.7832	3567833.0
+510.763	4989757.0
+518.7415	4243468.0
+546.6093	7177067.0
+550.6949	6104789.0
+566.5977	5171811.0
+612.6927	2005587.0
+676.6436	1982714.0
+800.4451	2792137.0
 
 NAME: C002
 IONMODE: Negative
@@ -70,41 +70,41 @@
 SPECTRUMTYPE: Centroid
 TOOL_USED: matchms
 NUM PEAKS: 35
-131.1733    1971789.0
-267.2688    6103973.0
-279.0196    1946255.0
-289.6491    46498377.0
-301.1565    15185412.0
-309.1649    18045974.0
-310.1623    295359836.0
-311.1658    13124727.0
-312.0296    38757284.0
-330.6757    12666597.0
-525.375     1073323842.0
-526.3783    181668883.0
-527.3812    23642795.0
-551.3321    111616808.0
-552.3348    28340614.0
-553.3314    2609936.0
-562.3269    7538206.0
-578.2905    7578406.0
-619.3008    4742103.0
-624.296     11790213.0
-813.5403    25060147.0
-814.5336    5865975.0
-955.1171    2322927.0
-1047.7378   150394804.0
-1048.7399   90978863.0
-1049.7432   29946438.0
-1050.7453   6807767.0
-1069.7158   5074652.0
-1074.1979   3402288.0
-1075.1968   33352763.0
-1076.2004   10417953.0
-1101.6535   2023916.0
-1206.3127   3738816.0
-1216.8041   4439324.0
-1217.807    3565334.0
+131.1733	1971789.0
+267.2688	6103973.0
+279.0196	1946255.0
+289.6491	46498377.0
+301.1565	15185412.0
+309.1649	18045974.0
+310.1623	295359836.0
+311.1658	13124727.0
+312.0296	38757284.0
+330.6757	12666597.0
+525.375	1073323842.0
+526.3783	181668883.0
+527.3812	23642795.0
+551.3321	111616808.0
+552.3348	28340614.0
+553.3314	2609936.0
+562.3269	7538206.0
+578.2905	7578406.0
+619.3008	4742103.0
+624.296	11790213.0
+813.5403	25060147.0
+814.5336	5865975.0
+955.1171	2322927.0
+1047.7378	150394804.0
+1048.7399	90978863.0
+1049.7432	29946438.0
+1050.7453	6807767.0
+1069.7158	5074652.0
+1074.1979	3402288.0
+1075.1968	33352763.0
+1076.2004	10417953.0
+1101.6535	2023916.0
+1206.3127	3738816.0
+1216.8041	4439324.0
+1217.807	3565334.0
 
 NAME: C003
 IONMODE: Negative
@@ -112,32 +112,32 @@
 SPECTRUMTYPE: Centroid
 TOOL_USED: matchms
 NUM PEAKS: 26
-265.2529    11366224.0
-266.2564    1420444.0
-279.6362    29849749.0
-280.6546    8848921.0
-288.6414    202172046.0
-378.2093    15309961.0
-379.1966    2902366.0
-522.3565    4089569222.0
-523.354     1201714423.0
-549.3267    63300808.0
-576.2749    7386007.0
-577.3074    2354251.0
-617.2778    2323470.0
-625.4543    4040374.0
-796.9808    13576738.0
-797.9841    6368973.0
-809.9883    12596682.0
-810.9916    6601055.0
-1043.7028   144351468.0
-1044.7068   83271854.0
-1045.706    27998321.0
-1046.7131   6505178.0
-1058.1594   20718345.0
-1059.1626   6608764.0
-1071.1639   15461047.0
-1072.1671   5096642.0
+265.2529	11366224.0
+266.2564	1420444.0
+279.6362	29849749.0
+280.6546	8848921.0
+288.6414	202172046.0
+378.2093	15309961.0
+379.1966	2902366.0
+522.3565	4089569222.0
+523.354	1201714423.0
+549.3267	63300808.0
+576.2749	7386007.0
+577.3074	2354251.0
+617.2778	2323470.0
+625.4543	4040374.0
+796.9808	13576738.0
+797.9841	6368973.0
+809.9883	12596682.0
+810.9916	6601055.0
+1043.7028	144351468.0
+1044.7068	83271854.0
+1045.706	27998321.0
+1046.7131	6505178.0
+1058.1594	20718345.0
+1059.1626	6608764.0
+1071.1639	15461047.0
+1072.1671	5096642.0
 
 NAME: C004
 IONMODE: Negative
@@ -145,30 +145,30 @@
 SPECTRUMTYPE: Centroid
 TOOL_USED: matchms
 NUM PEAKS: 24
-124.1405    6517662.0
-170.2437    1237313.0
-275.6336    28001849.0
-296.147     190395687.0
-482.3247    145772322.0
-483.3283    36245876.0
-496.34      12577588056.0
-497.3442    3337125302.0
-498.3462    532285213.0
-499.3493    68176083.0
-770.964     49250157.0
-771.9675    22666873.0
-783.9721    9839299.0
-784.9749    3622908.0
-949.6233    8009033.0
-950.6274    3674694.0
-991.6726    1420557258.0
-992.6749    763118028.0
-993.6787    239161906.0
-994.6801    53549573.0
-1017.6897   168186952.0
-1018.6656   120599518.0
-1019.6555   57647644.0
-1020.6591   12469103.0
+124.1405	6517662.0
+170.2437	1237313.0
+275.6336	28001849.0
+296.147	190395687.0
+482.3247	145772322.0
+483.3283	36245876.0
+496.34	12577588056.0
+497.3442	3337125302.0
+498.3462	532285213.0
+499.3493	68176083.0
+770.964	49250157.0
+771.9675	22666873.0
+783.9721	9839299.0
+784.9749	3622908.0
+949.6233	8009033.0
+950.6274	3674694.0
+991.6726	1420557258.0
+992.6749	763118028.0
+993.6787	239161906.0
+994.6801	53549573.0
+1017.6897	168186952.0
+1018.6656	120599518.0
+1019.6555	57647644.0
+1020.6591	12469103.0
 
 NAME: C005
 IONMODE: Negative
@@ -176,24 +176,24 @@
 SPECTRUMTYPE: Centroid
 TOOL_USED: matchms
 NUM PEAKS: 20
-218.1386    14009249.0
-337.0623    88672453.0
-338.0654    8770055.0
-353.0361    37061354.0
-359.0443    48435582.0
-360.0459    5025128.0
-375.018     29159485.0
-376.0216    2740193.0
-381.0261    13522755.0
-396.9999    10317665.0
-417.0027    13822994.0
-418.9966    4386311.0
-432.9764    9779399.0
-438.9851    11307111.0
-440.9796    3364168.0
-454.9592    9820452.0
-456.9603    3774845.0
-470.9263    3632486.0
-512.8989    4072570.0
-572.871     3485486.0
+218.1386	14009249.0
+337.0623	88672453.0
+338.0654	8770055.0
+353.0361	37061354.0
+359.0443	48435582.0
+360.0459	5025128.0
+375.018	29159485.0
+376.0216	2740193.0
+381.0261	13522755.0
+396.9999	10317665.0
+417.0027	13822994.0
+418.9966	4386311.0
+432.9764	9779399.0
+438.9851	11307111.0
+440.9796	3364168.0
+454.9592	9820452.0
+456.9603	3774845.0
+470.9263	3632486.0
+512.8989	4072570.0
+572.871	3485486.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/harmonized_msp_out.msp
--- a/test-data/convert/harmonized_msp_out.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/convert/harmonized_msp_out.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Acephate
 SCANNUMBER: 1161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,29 +9,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.09368    1128.0
-93.11512    1241.0
-95.10279    1118.0
-101.31465   1152.0
-102.90688   1322.0
-103.98039   1201.0
-112.01607   12289.0
-112.99994   38027.0
-115.00399   1634.0
-124.98121   922.0
-128.97701   9208.0
-132.57193   1350.0
-135.84808   1428.0
-142.99275   16419.0
-147.94205   1750.0
-173.5094    2353.0
-
+90.09368	1128.0
+93.11512	1241.0
+95.10279	1118.0
+101.31465	1152.0
+102.90688	1322.0
+103.98039	1201.0
+112.01607	12289.0
+112.99994	38027.0
+115.00399	1634.0
+124.98121	922.0
+128.97701	9208.0
+132.57193	1350.0
+135.84808	1428.0
+142.99275	16419.0
+147.94205	1750.0
+173.5094	2353.0
+
+COMPOUND_NAME: Carbaryl
 SCANNUMBER: 2257
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -41,14 +42,14 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-145.06491   1326147.0
-
+145.06491	1326147.0
+
+COMPOUND_NAME: Dicrotophos
 SCANNUMBER: 1516
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -59,18 +60,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-112.074     102027.0
-112.07591   9070987.0
-127.01563   3230337.0
-193.02605   7897744.0
-238.08437   2973124.0
-
+112.074	102027.0
+112.07591	9070987.0
+127.01563	3230337.0
+193.02605	7897744.0
+238.08437	2973124.0
+
+COMPOUND_NAME: Dimethoate
 SCANNUMBER: 1865
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -81,21 +82,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-88.0219     548446.0
-124.98233   183861.0
-142.99275   722053.0
-156.95422   80792.0
-170.97      1426256.0
-197.98123   240915.0
-198.96501   5415933.0
-230.00722   497851.0
-
+88.0219	548446.0
+124.98233	183861.0
+142.99275	722053.0
+156.95422	80792.0
+170.97	1426256.0
+197.98123	240915.0
+198.96501	5415933.0
+230.00722	497851.0
+
+COMPOUND_NAME: Dimethomorph
 SCANNUMBER: 3852
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -106,35 +107,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-114.05532   468862.0
-125.01571   886745.0
-138.99484   4138370.0
-155.0705    425164.0
-165.05519   15513399.0
-165.06543   350695.0
-195.08057   386226.0
-215.0262    490061.0
-223.07544   702025.0
-227.02576   230514.0
-229.04225   216308.0
-235.07555   241142.0
-238.09914   1323577.0
-242.04929   2449236.0
-243.02142   891584.0
-257.03726   578874.0
-258.04443   3232295.0
-266.0943    358273.0
-270.04492   608851.0
-273.06772   3866006.0
-286.03912   483547.0
-301.06311   4060551.0
-
+114.05532	468862.0
+125.01571	886745.0
+138.99484	4138370.0
+155.0705	425164.0
+165.05519	15513399.0
+165.06543	350695.0
+195.08057	386226.0
+215.0262	490061.0
+223.07544	702025.0
+227.02576	230514.0
+229.04225	216308.0
+235.07555	241142.0
+238.09914	1323577.0
+242.04929	2449236.0
+243.02142	891584.0
+257.03726	578874.0
+258.04443	3232295.0
+266.0943	358273.0
+270.04492	608851.0
+273.06772	3866006.0
+286.03912	483547.0
+301.06311	4060551.0
+
+COMPOUND_NAME: Methamidophos
 SCANNUMBER: 1009
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -145,17 +146,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-98.00042    37721.0
-109.98272   71172.0
-112.01607   2867923.0
-127.99321   75837.0
-
+98.00042	37721.0
+109.98272	71172.0
+112.01607	2867923.0
+127.99321	75837.0
+
+COMPOUND_NAME: Mevinphos
 SCANNUMBER: 1924
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -166,17 +167,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-99.04416    295529.0
-127.01563   1960973.0
-193.02605   1150190.0
-225.05209   101872.0
-
+99.04416	295529.0
+127.01563	1960973.0
+193.02605	1150190.0
+225.05209	101872.0
+
+COMPOUND_NAME: Omethoate
 SCANNUMBER: 1246
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -187,18 +188,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-104.01654   86844.0
-124.98233   194375.0
-127.01563   4696021.0
-128.97701   47970.0
-142.99275   4310988.0
-
+104.01654	86844.0
+124.98233	194375.0
+127.01563	4696021.0
+128.97701	47970.0
+142.99275	4310988.0
+
+COMPOUND_NAME: Temephos
 SCANNUMBER: 5447
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -209,57 +210,57 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
-124.98233   218400.0
-125.00596   124192.0
-127.01563   590561.0
-139.02167   79978.0
-139.05467   105470.0
-140.95975   428071.0
-142.99275   7482486.0
-154.99849   619650.0
-157.00861   365474.0
-171.02641   502869.0
-172.03448   151150.0
-183.02695   176056.0
-184.03453   206568.0
-187.02121   240339.0
-199.02151   245544.0
-200.02902   385101.0
-201.03729   198527.0
-211.03268   88063.0
-215.01689   538632.0
-217.03214   259530.0
-218.98798   87371.0
-219.02972   94609.0
-230.99336   108101.0
-232.03233   244260.0
-233.00958   88058.0
-247.02538   224924.0
-248.03291   127038.0
-261.98486   132283.0
-262.99268   185876.0
-264.00052   186556.0
-278.98856   208891.0
-293.00336   81563.0
-293.99384   84250.0
-294.96494   87413.0
-296.99844   481380.0
-298.0065    151600.0
-311.01453   119733.0
-313.01282   181581.0
-327.99893   299098.0
-341.00787   2218540.0
-342.01566   293721.0
-356.03104   227870.0
-357.03922   75786.0
-387.9765    125383.0
-
+124.98233	218400.0
+125.00596	124192.0
+127.01563	590561.0
+139.02167	79978.0
+139.05467	105470.0
+140.95975	428071.0
+142.99275	7482486.0
+154.99849	619650.0
+157.00861	365474.0
+171.02641	502869.0
+172.03448	151150.0
+183.02695	176056.0
+184.03453	206568.0
+187.02121	240339.0
+199.02151	245544.0
+200.02902	385101.0
+201.03729	198527.0
+211.03268	88063.0
+215.01689	538632.0
+217.03214	259530.0
+218.98798	87371.0
+219.02972	94609.0
+230.99336	108101.0
+232.03233	244260.0
+233.00958	88058.0
+247.02538	224924.0
+248.03291	127038.0
+261.98486	132283.0
+262.99268	185876.0
+264.00052	186556.0
+278.98856	208891.0
+293.00336	81563.0
+293.99384	84250.0
+294.96494	87413.0
+296.99844	481380.0
+298.0065	151600.0
+311.01453	119733.0
+313.01282	181581.0
+327.99893	299098.0
+341.00787	2218540.0
+342.01566	293721.0
+356.03104	227870.0
+357.03922	75786.0
+387.9765	125383.0
+
+COMPOUND_NAME: Trichlorfon
 SCANNUMBER: 1625
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -270,17 +271,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-93.01007    104589.0
-97.00512    72293.0
-112.99994   32292.0
-127.01563   3150219.0
-
+93.01007	104589.0
+97.00512	72293.0
+112.99994	32292.0
+127.01563	3150219.0
+
+COMPOUND_NAME: Vamidothion
 SCANNUMBER: 2002
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -291,16 +292,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-118.03215   464396.0
-146.06366   10321336.0
-288.04907   1456244.0
-
+118.03215	464396.0
+146.06366	10321336.0
+288.04907	1456244.0
+
+COMPOUND_NAME: Aldicarb sulfone
 SCANNUMBER: 1209
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -311,22 +312,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0
-106.03234   330646.0
-120.04782   16624.0
-148.03964   11931.0
-148.04301   1170924.0
-166.05334   738329.0
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0
-
+86.06018	763151.0
+106.03234	330646.0
+120.04782	16624.0
+148.03964	11931.0
+148.04301	1170924.0
+166.05334	738329.0
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0
+
+COMPOUND_NAME: Benfuracarb
 SCANNUMBER: 4766
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -337,35 +338,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-90.03748    30498.0
-102.00096   69259.0
-109.02874   31641.0
-111.08049   29319.0
-112.07591   44046.0
-115.05431   43630.0
-116.07085   30236.0
-125.00558   53990.0
-133.0649    58728.0
-137.05998   23811.0
-143.04921   51685.0
-144.05734   107852.0
-149.04198   61180.0
-153.0369    175741.0
-158.11797   70456.0
-161.06012   99721.0
-162.0676    971826.0
-167.01654   45521.0
-167.05246   131346.0
-171.0114    23364.0
-177.03709   172641.0
-195.04765   2265269.0
-
+90.03748	30498.0
+102.00096	69259.0
+109.02874	31641.0
+111.08049	29319.0
+112.07591	44046.0
+115.05431	43630.0
+116.07085	30236.0
+125.00558	53990.0
+133.0649	58728.0
+137.05998	23811.0
+143.04921	51685.0
+144.05734	107852.0
+149.04198	61180.0
+153.0369	175741.0
+158.11797	70456.0
+161.06012	99721.0
+162.0676	971826.0
+167.01654	45521.0
+167.05246	131346.0
+171.0114	23364.0
+177.03709	172641.0
+195.04765	2265269.0
+
+COMPOUND_NAME: Butoxycarboxim
 SCANNUMBER: 1209
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -376,22 +377,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0
-106.03234   330646.0
-120.04782   16624.0
-148.03964   11931.0
-148.04301   1170924.0
-166.05334   738329.0
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0
-
+86.06018	763151.0
+106.03234	330646.0
+120.04782	16624.0
+148.03964	11931.0
+148.04301	1170924.0
+166.05334	738329.0
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0
+
+COMPOUND_NAME: Furathiocarb
 SCANNUMBER: 4928
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -402,62 +403,62 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
-87.02665    170322.0
-90.03748    426298.0
-91.05442    232061.0
-95.04954    175219.0
-97.01102    504855.0
-105.0702    848188.0
-107.04936   404555.0
-107.08593   329012.0
-109.02874   370826.0
-109.0651    289619.0
-111.0808    200502.0
-115.05464   651489.0
-116.06246   367386.0
-117.07032   300497.0
-118.07793   135317.0
-121.06524   216247.0
-122.03665   593314.0
-123.04434   862460.0
-125.00596   4842440.0
-131.04935   572523.0
-133.0649    1461373.0
-134.01871   277355.0
-134.07285   254631.0
-135.08093   991426.0
-137.05998   186090.0
-139.02167   356706.0
-139.05775   475631.0
-143.04967   427124.0
-144.05734   1163702.0
-145.0649    273080.0
-146.07314   822073.0
-147.04451   460929.0
-147.08089   234097.0
-149.00584   154496.0
-149.04247   1446405.0
-149.06004   3536863.0
-153.00082   192002.0
-153.0374    1282857.0
-161.06012   1492726.0
-162.0676    9461931.0
-163.07562   216378.0
-164.08348   6924294.0
-165.09103   228313.0
-167.01654   354658.0
-167.05304   10929155.0
-171.0114    128914.0
-177.03709   3978125.0
-180.02414   213051.0
-195.04765   11849349.0
-
+87.02665	170322.0
+90.03748	426298.0
+91.05442	232061.0
+95.04954	175219.0
+97.01102	504855.0
+105.0702	848188.0
+107.04936	404555.0
+107.08593	329012.0
+109.02874	370826.0
+109.0651	289619.0
+111.0808	200502.0
+115.05464	651489.0
+116.06246	367386.0
+117.07032	300497.0
+118.07793	135317.0
+121.06524	216247.0
+122.03665	593314.0
+123.04434	862460.0
+125.00596	4842440.0
+131.04935	572523.0
+133.0649	1461373.0
+134.01871	277355.0
+134.07285	254631.0
+135.08093	991426.0
+137.05998	186090.0
+139.02167	356706.0
+139.05775	475631.0
+143.04967	427124.0
+144.05734	1163702.0
+145.0649	273080.0
+146.07314	822073.0
+147.04451	460929.0
+147.08089	234097.0
+149.00584	154496.0
+149.04247	1446405.0
+149.06004	3536863.0
+153.00082	192002.0
+153.0374	1282857.0
+161.06012	1492726.0
+162.0676	9461931.0
+163.07562	216378.0
+164.08348	6924294.0
+165.09103	228313.0
+167.01654	354658.0
+167.05304	10929155.0
+171.0114	128914.0
+177.03709	3978125.0
+180.02414	213051.0
+195.04765	11849349.0
+
+COMPOUND_NAME: Methabenzthiazuron
 SCANNUMBER: 3333
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -468,21 +469,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     456372.0
-109.01102   367319.0
-123.01394   375280.0
-124.02193   2568680.0
-132.06825   123566.0
-150.02492   9399192.0
-163.03316   152108.0
-165.04836   9598566.0
-
+92.0498	456372.0
+109.01102	367319.0
+123.01394	375280.0
+124.02193	2568680.0
+132.06825	123566.0
+150.02492	9399192.0
+163.03316	152108.0
+165.04836	9598566.0
+
+COMPOUND_NAME: Tebuthiuron
 SCANNUMBER: 1984
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -493,22 +494,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-88.0219     230604.0
-89.01719    2030070.0
-101.04233   435137.0
-116.0279    20609154.0
-141.04826   319289.0
-142.04346   1851694.0
-156.05936   1133851.0
-157.06721   6762498.0
-172.09081   12592908.0
-
+88.0219	230604.0
+89.01719	2030070.0
+101.04233	435137.0
+116.0279	20609154.0
+141.04826	319289.0
+142.04346	1851694.0
+156.05936	1133851.0
+157.06721	6762498.0
+172.09081	12592908.0
+
+COMPOUND_NAME: Thidiazuron
 SCANNUMBER: 2185
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -519,20 +520,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.04957    154355.0
-94.0652     188105.0
-95.04929    172328.0
-102.0123    2547264.0
-105.04477   127605.0
-120.04464   76344.0
-127.99126   615346.0
-
+92.04957	154355.0
+94.0652	188105.0
+95.04929	172328.0
+102.0123	2547264.0
+105.04477	127605.0
+120.04464	76344.0
+127.99126	615346.0
+
+COMPOUND_NAME: Ethiofencarb
 SCANNUMBER: 2307
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -543,19 +544,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    42106.0
-105.04477   32913.0
-107.04936   243964.0
-120.08101   4266.0
-134.0966    5759.0
-147.93529   2678.0
-
+95.04929	42106.0
+105.04477	32913.0
+107.04936	243964.0
+120.08101	4266.0
+134.0966	5759.0
+147.93529	2678.0
+
+COMPOUND_NAME: Methiocarb
 SCANNUMBER: 2724
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -566,17 +567,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-121.06488   799606.0
-122.07284   96691.0
-169.06853   4882474.0
-226.08951   145633.0
-
+121.06488	799606.0
+122.07284	96691.0
+169.06853	4882474.0
+226.08951	145633.0
+
+COMPOUND_NAME: Carbofuran
 SCANNUMBER: 1753
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -587,23 +588,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05442    804154.0
-95.04929    737907.0
-105.03379   225770.0
-105.04506   153330.0
-111.04436   105844.0
-119.04944   164758.0
-119.0857    227890.0
-123.04434   10121862.0
-137.05997   448261.0
-147.08089   104307.0
-
+91.05442	804154.0
+95.04929	737907.0
+105.03379	225770.0
+105.04506	153330.0
+111.04436	105844.0
+119.04944	164758.0
+119.0857	227890.0
+123.04434	10121862.0
+137.05997	448261.0
+147.08089	104307.0
+
+COMPOUND_NAME: Chloroxuron
 SCANNUMBER: 4866
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -614,47 +615,47 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-94.04169    27706.0
-98.99973    58512.0
-106.06546   243512.0
-118.06519   562204.0
-119.07315   45536.0
-120.081     78773.0
-126.99488   83528.0
-128.06239   310868.0
-129.01042   87060.0
-139.00583   288886.0
-145.0649    99810.0
-146.06033   24021.0
-147.06796   35662.0
-149.01559   36207.0
-152.00261   21619.0
-154.06534   101982.0
-155.06065   198243.0
-155.07309   108829.0
-163.03091   1196885.0
-163.08679   138657.0
-164.09476   19883.0
-168.05711   61850.0
-173.50755   33783.0
-175.03131   42262.0
-182.05989   34322.0
-183.06813   160230.0
-190.04181   279261.0
-191.02574   49125.0
-211.06313   28451.0
-218.03699   1977628.0
-219.04449   20961.0
-233.15379   75598.0
-246.03224   40845.0
-249.18484   96150.0
-
+94.04169	27706.0
+98.99973	58512.0
+106.06546	243512.0
+118.06519	562204.0
+119.07315	45536.0
+120.081	78773.0
+126.99488	83528.0
+128.06239	310868.0
+129.01042	87060.0
+139.00583	288886.0
+145.0649	99810.0
+146.06033	24021.0
+147.06796	35662.0
+149.01559	36207.0
+152.00261	21619.0
+154.06534	101982.0
+155.06065	198243.0
+155.07309	108829.0
+163.03091	1196885.0
+163.08679	138657.0
+164.09476	19883.0
+168.05711	61850.0
+173.50755	33783.0
+175.03131	42262.0
+182.05989	34322.0
+183.06813	160230.0
+190.04181	279261.0
+191.02574	49125.0
+211.06313	28451.0
+218.03699	1977628.0
+219.04449	20961.0
+233.15379	75598.0
+246.03224	40845.0
+249.18484	96150.0
+
+COMPOUND_NAME: Chlortoluron
 SCANNUMBER: 2586
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -665,27 +666,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-89.03883    57032.0
-95.04929    125786.0
-96.04461    17062.0
-98.99973    31149.0
-104.04956   355337.0
-105.04477   72262.0
-105.05748   49060.0
-113.01541   282031.0
-125.01533   380427.0
-132.04463   44913.0
-133.05254   86668.0
-140.02612   1662428.0
-153.02165   91587.0
-168.02145   83345.0
-
+89.03883	57032.0
+95.04929	125786.0
+96.04461	17062.0
+98.99973	31149.0
+104.04956	355337.0
+105.04477	72262.0
+105.05748	49060.0
+113.01541	282031.0
+125.01533	380427.0
+132.04463	44913.0
+133.05254	86668.0
+140.02612	1662428.0
+153.02165	91587.0
+168.02145	83345.0
+
+COMPOUND_NAME: Cycluron
 SCANNUMBER: 2273
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -696,17 +697,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.07108    1303776.0
-111.11694   18709.0
-147.92079   14411.0
-147.93768   15209.0
-
+89.07108	1303776.0
+111.11694	18709.0
+147.92079	14411.0
+147.93768	15209.0
+
+COMPOUND_NAME: Diethofencarb
 SCANNUMBER: 3582
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -717,20 +718,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-152.07103   98482.0
-180.06563   117586.0
-180.10194   441784.0
-198.0762    507187.0
-208.09682   172166.0
-226.10776   6612320.0
-268.15411   115526.0
-
+152.07103	98482.0
+180.06563	117586.0
+180.10194	441784.0
+198.0762	507187.0
+208.09682	172166.0
+226.10776	6612320.0
+268.15411	115526.0
+
+COMPOUND_NAME: Diflubenzuron
 SCANNUMBER: 5619
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -741,16 +742,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-141.01498   340685.0
-158.04167   9035608.0
-311.03952   2283440.0
-
+141.01498	340685.0
+158.04167	9035608.0
+311.03952	2283440.0
+
+COMPOUND_NAME: Diuron
 SCANNUMBER: 3192
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -761,21 +762,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-123.99487   30141.0
-125.00295   82231.0
-132.96072   233186.0
-151.03258   25890.0
-152.99777   66942.0
-159.97182   940217.0
-172.96721   73012.0
-187.96654   38425.0
-
+123.99487	30141.0
+125.00295	82231.0
+132.96072	233186.0
+151.03258	25890.0
+152.99777	66942.0
+159.97182	940217.0
+172.96721	73012.0
+187.96654	38425.0
+
+COMPOUND_NAME: Dioxacarb
 SCANNUMBER: 1320
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -786,19 +787,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    26554.0
-123.04434   805609.0
-162.05486   264649.0
-167.07042   1519113.0
-208.95668   21966.0
-224.12801   18664.0
-
+95.04929	26554.0
+123.04434	805609.0
+162.05486	264649.0
+167.07042	1519113.0
+208.95668	21966.0
+224.12801	18664.0
+
+COMPOUND_NAME: Bendiocarb
 SCANNUMBER: 1667
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -809,17 +810,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-109.02843   576717.0
-167.07042   2075283.0
-224.092     50305.0
-224.12801   22894.0
-
+109.02843	576717.0
+167.07042	2075283.0
+224.092	50305.0
+224.12801	22894.0
+
+COMPOUND_NAME: Fenobucarb
 SCANNUMBER: 2735
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -830,18 +831,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-95.04929    2304002.0
-151.1118    339052.0
-152.07103   1283617.0
-208.13309   261671.0
-208.15242   67196.0
-
+95.04929	2304002.0
+151.1118	339052.0
+152.07103	1283617.0
+208.13309	261671.0
+208.15242	67196.0
+
+COMPOUND_NAME: Flufenoxuron
 SCANNUMBER: 7794
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -852,22 +853,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-140.03102   198040.0
-141.01498   8731300.0
-141.02489   125031.0
-158.04167   5469943.0
-306.03055   226666.0
-326.76685   460767.0
-328.76389   301405.0
-407.68225   401379.0
-409.68002   103253.0
-
+140.03102	198040.0
+141.01498	8731300.0
+141.02489	125031.0
+158.04167	5469943.0
+306.03055	226666.0
+326.76685	460767.0
+328.76389	301405.0
+407.68225	401379.0
+409.68002	103253.0
+
+COMPOUND_NAME: Fluometuron
 SCANNUMBER: 1879
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -878,27 +879,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-133.02617   72647.0
-140.03056   412576.0
-141.02579   30382.0
-145.02599   1001995.0
-148.03093   43335.0
-160.03375   16242.0
-160.037     1435798.0
-163.0365    19807.0
-168.02554   576288.0
-173.03194   272722.0
-173.50755   34131.0
-178.04784   113811.0
-188.03226   109696.0
-192.06305   82452.0
-
+133.02617	72647.0
+140.03056	412576.0
+141.02579	30382.0
+145.02599	1001995.0
+148.03093	43335.0
+160.03375	16242.0
+160.037	1435798.0
+163.0365	19807.0
+168.02554	576288.0
+173.03194	272722.0
+173.50755	34131.0
+178.04784	113811.0
+188.03226	109696.0
+192.06305	82452.0
+
+COMPOUND_NAME: Forchlorfenuron
 SCANNUMBER: 3521
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -909,19 +910,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.04498    1144138.0
-94.06544    222850.0
-111.05567   15214406.0
-129.02182   20609304.0
-137.03458   1954463.0
-155.00107   2962225.0
-
+93.04498	1144138.0
+94.06544	222850.0
+111.05567	15214406.0
+129.02182	20609304.0
+137.03458	1954463.0
+155.00107	2962225.0
+
+COMPOUND_NAME: 3-Hydroxycarbofuran
 SCANNUMBER: 1109
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -932,20 +933,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-135.08051   61121.0
-163.07562   1270756.0
-181.08611   3459316.0
-207.06541   67306.0
-208.95668   38515.0
-220.09669   446913.0
-238.10802   398788.0
-
+135.08051	61121.0
+163.07562	1270756.0
+181.08611	3459316.0
+207.06541	67306.0
+208.95668	38515.0
+220.09669	446913.0
+238.10802	398788.0
+
+COMPOUND_NAME: Indoxacarb
 SCANNUMBER: 7519
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -956,51 +957,51 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
-104.04956   303700.0
-127.04175   99545.0
-128.06201   117126.0
-132.04463   290691.0
-134.0237    264912.0
-137.0152    94534.0
-142.06526   75186.0
-149.01559   214826.0
-150.0106    1405054.0
-155.06065   232073.0
-160.05058   254333.0
-162.01057   1521152.0
-163.01862   86648.0
-163.03091   132653.0
-164.02652   208730.0
-165.03412   90438.0
-167.0258    357529.0
-168.02145   1690027.0
-174.99464   101678.0
-177.01054   92638.0
-177.03394   231314.0
-179.02611   358184.0
-180.02089   413839.0
-182.03682   119810.0
-189.02151   643960.0
-190.00526   1446936.0
-190.04744   486518.0
-194.03688   93119.0
-195.02061   551503.0
-203.01863   7362278.0
-204.00897   308332.0
-207.02065   269934.0
-208.01628   221573.0
-215.04312   81774.0
-217.01668   489943.0
-218.04218   536326.0
-219.03232   457473.0
-223.01553   87858.0
-
+104.04956	303700.0
+127.04175	99545.0
+128.06201	117126.0
+132.04463	290691.0
+134.0237	264912.0
+137.0152	94534.0
+142.06526	75186.0
+149.01559	214826.0
+150.0106	1405054.0
+155.06065	232073.0
+160.05058	254333.0
+162.01057	1521152.0
+163.01862	86648.0
+163.03091	132653.0
+164.02652	208730.0
+165.03412	90438.0
+167.0258	357529.0
+168.02145	1690027.0
+174.99464	101678.0
+177.01054	92638.0
+177.03394	231314.0
+179.02611	358184.0
+180.02089	413839.0
+182.03682	119810.0
+189.02151	643960.0
+190.00526	1446936.0
+190.04744	486518.0
+194.03688	93119.0
+195.02061	551503.0
+203.01863	7362278.0
+204.00897	308332.0
+207.02065	269934.0
+208.01628	221573.0
+215.04312	81774.0
+217.01668	489943.0
+218.04218	536326.0
+219.03232	457473.0
+223.01553	87858.0
+
+COMPOUND_NAME: Iprovalicarb
 SCANNUMBER: 3798
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1011,22 +1012,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-116.07085   2061421.0
-117.10262   213026.0
-119.0857    8088768.0
-144.06569   976637.0
-158.11795   349762.0
-161.09248   110448.0
-186.11298   1809182.0
-203.13902   3619220.0
-321.21719   658523.0
-
+116.07085	2061421.0
+117.10262	213026.0
+119.0857	8088768.0
+144.06569	976637.0
+158.11795	349762.0
+161.09248	110448.0
+186.11298	1809182.0
+203.13902	3619220.0
+321.21719	658523.0
+
+COMPOUND_NAME: Isoproturon
 SCANNUMBER: 2221
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1037,40 +1038,40 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
-91.05442    804905.0
-92.04957    254047.0
-93.0575     33128.0
-93.07003    116103.0
-94.06519    63492.0
-95.04929    164116.0
-103.05439   51947.0
-104.0621    43995.0
-105.04477   78368.0
-105.06991   101627.0
-106.06517   86652.0
-107.08415   19657.0
-107.08563   575392.0
-108.08108   26529.0
-109.0651    34575.0
-115.05431   109513.0
-117.06998   312366.0
-118.06519   123299.0
-119.0606    36796.0
-119.07315   606574.0
-120.04464   242145.0
-132.08089   72884.0
-134.0966    1730390.0
-137.09615   58215.0
-147.0919    129941.0
-162.09142   42617.0
-165.10242   74899.0
-
+91.05442	804905.0
+92.04957	254047.0
+93.0575	33128.0
+93.07003	116103.0
+94.06519	63492.0
+95.04929	164116.0
+103.05439	51947.0
+104.0621	43995.0
+105.04477	78368.0
+105.06991	101627.0
+106.06517	86652.0
+107.08415	19657.0
+107.08563	575392.0
+108.08108	26529.0
+109.0651	34575.0
+115.05431	109513.0
+117.06998	312366.0
+118.06519	123299.0
+119.0606	36796.0
+119.07315	606574.0
+120.04464	242145.0
+132.08089	72884.0
+134.0966	1730390.0
+137.09615	58215.0
+147.0919	129941.0
+162.09142	42617.0
+165.10242	74899.0
+
+COMPOUND_NAME: Linuron
 SCANNUMBER: 3991
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1081,30 +1082,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-123.99524   160993.0
-125.00295   934482.0
-126.01085   53171.0
-127.0187    34132.0
-132.96072   2098030.0
-133.96875   42332.0
-142.00574   58394.0
-153.02165   907640.0
-154.02942   31975.0
-159.97182   1453641.0
-160.97951   1564652.0
-165.02161   76894.0
-167.0009    34764.0
-173.98759   32777.0
-181.0168    457538.0
-182.02429   570846.0
-216.99352   182540.0
-
+123.99524	160993.0
+125.00295	934482.0
+126.01085	53171.0
+127.0187	34132.0
+132.96072	2098030.0
+133.96875	42332.0
+142.00574	58394.0
+153.02165	907640.0
+154.02942	31975.0
+159.97182	1453641.0
+160.97951	1564652.0
+165.02161	76894.0
+167.0009	34764.0
+173.98759	32777.0
+181.0168	457538.0
+182.02429	570846.0
+216.99352	182540.0
+
+COMPOUND_NAME: Metobromuron
 SCANNUMBER: 2948
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1115,28 +1116,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-90.03403    60649.0
-91.04183    2389714.0
-92.04957    214805.0
-93.0575     47461.0
-110.06014   105724.0
-119.0606    1438162.0
-120.06829   52547.0
-131.06062   84354.0
-142.94916   1281698.0
-147.05553   745419.0
-148.06332   717928.0
-169.95995   3654354.0
-170.96819   2866842.0
-183.97557   70285.0
-226.98169   352678.0
-
+90.03403	60649.0
+91.04183	2389714.0
+92.04957	214805.0
+93.0575	47461.0
+110.06014	105724.0
+119.0606	1438162.0
+120.06829	52547.0
+131.06062	84354.0
+142.94916	1281698.0
+147.05553	745419.0
+148.06332	717928.0
+169.95995	3654354.0
+170.96819	2866842.0
+183.97557	70285.0
+226.98169	352678.0
+
+COMPOUND_NAME: Monolinuron
 SCANNUMBER: 2345
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1147,29 +1148,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.03403    245033.0
-91.04183    266487.0
-92.0498     149734.0
-93.0575     65470.0
-98.99973    5081895.0
-100.00744   171810.0
-119.0606    1725493.0
-120.06829   76212.0
-126.01085   4292995.0
-127.01831   4179362.0
-131.06062   91755.0
-140.02657   95768.0
-141.02174   52283.0
-147.05553   873918.0
-148.06332   1071865.0
-183.03224   448058.0
-
+90.03403	245033.0
+91.04183	266487.0
+92.0498	149734.0
+93.0575	65470.0
+98.99973	5081895.0
+100.00744	171810.0
+119.0606	1725493.0
+120.06829	76212.0
+126.01085	4292995.0
+127.01831	4179362.0
+131.06062	91755.0
+140.02657	95768.0
+141.02174	52283.0
+147.05553	873918.0
+148.06332	1071865.0
+183.03224	448058.0
+
+COMPOUND_NAME: Fenoxycarb
 SCANNUMBER: 6056
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1180,17 +1181,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-88.03963    3398675.0
-116.07085   7870537.0
-256.09756   3714539.0
-302.13986   4154405.0
-
+88.03963	3398675.0
+116.07085	7870537.0
+256.09756	3714539.0
+302.13986	4154405.0
+
+COMPOUND_NAME: Fenuron
 SCANNUMBER: 1173
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1201,21 +1202,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-90.94795    13666.0
-92.04957    465012.0
-93.0575     10288.0
-95.0478     10698.0
-95.04929    620773.0
-104.96333   7099.0
-105.04477   391134.0
-120.04464   89335.0
-
+90.94795	13666.0
+92.04957	465012.0
+93.0575	10288.0
+95.0478	10698.0
+95.04929	620773.0
+104.96333	7099.0
+105.04477	391134.0
+120.04464	89335.0
+
+COMPOUND_NAME: Isoprocarb
 SCANNUMBER: 2001
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1226,17 +1227,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-95.04929    1741248.0
-137.09615   1255669.0
-152.07103   658146.0
-194.11743   393850.0
-
+95.04929	1741248.0
+137.09615	1255669.0
+152.07103	658146.0
+194.11743	393850.0
+
+COMPOUND_NAME: Pyraclostrobin
 SCANNUMBER: 8910
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1247,24 +1248,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-162.0554    983545.0
-163.06332   1950324.0
-164.07108   4818863.0
-194.08186   23217608.0
-296.05423   282175.0
-296.05969   5986147.0
-324.05402   1024635.0
-356.07611   701579.0
-356.08151   2958382.0
-357.08807   317478.0
-388.10776   6476718.0
-
+162.0554	983545.0
+163.06332	1950324.0
+164.07108	4818863.0
+194.08186	23217608.0
+296.05423	282175.0
+296.05969	5986147.0
+324.05402	1024635.0
+356.07611	701579.0
+356.08151	2958382.0
+357.08807	317478.0
+388.10776	6476718.0
+
+COMPOUND_NAME: Siduron_1
 SCANNUMBER: 3358
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1275,21 +1276,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     933541.0
-93.0575     170423.0
-94.06544    14211722.0
-95.04929    2073643.0
-97.10134    599721.0
-105.04506   1075144.0
-120.04464   1602718.0
-137.07117   1760320.0
-
+92.0498	933541.0
+93.0575	170423.0
+94.06544	14211722.0
+95.04929	2073643.0
+97.10134	599721.0
+105.04506	1075144.0
+120.04464	1602718.0
+137.07117	1760320.0
+
+COMPOUND_NAME: Siduron_2
 SCANNUMBER: 3451
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1300,21 +1301,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04957    227079.0
-93.0575     48287.0
-94.06519    3308508.0
-95.04929    491391.0
-97.10134    147324.0
-105.04477   331107.0
-120.04464   414038.0
-137.07117   494688.0
-
+92.04957	227079.0
+93.0575	48287.0
+94.06519	3308508.0
+95.04929	491391.0
+97.10134	147324.0
+105.04477	331107.0
+120.04464	414038.0
+137.07117	494688.0
+
+COMPOUND_NAME: Thiobencarb
 SCANNUMBER: 6489
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1325,16 +1326,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-89.03883    1114558.0
-98.99973    585236.0
-125.01533   28327212.0
-
+89.03883	1114558.0
+98.99973	585236.0
+125.01533	28327212.0
+
+COMPOUND_NAME: Triflumuron
 SCANNUMBER: 5946
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1345,20 +1346,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-113.01541   658622.0
-129.01042   138249.0
-138.011     140957.0
-138.99484   9851099.0
-139.00452   474854.0
-156.02116   3353307.0
-178.04784   200379.0
-
+113.01541	658622.0
+129.01042	138249.0
+138.011	140957.0
+138.99484	9851099.0
+139.00452	474854.0
+156.02116	3353307.0
+178.04784	200379.0
+
+COMPOUND_NAME: Propham
 SCANNUMBER: 3629
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1369,26 +1370,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-91.05442    8291.0
-93.0575     2806.0
-95.04929    8647.0
-96.04461    67785.0
-97.02845    206258.0
-105.0335    4841.0
-105.04477   6538.0
-106.02882   185730.0
-109.02843   2611.0
-117.0574    2236.0
-124.03935   187312.0
-134.0237    14609.0
-152.0343    3135.0
-
+91.05442	8291.0
+93.0575	2806.0
+95.04929	8647.0
+96.04461	67785.0
+97.02845	206258.0
+105.0335	4841.0
+105.04477	6538.0
+106.02882	185730.0
+109.02843	2611.0
+117.0574	2236.0
+124.03935	187312.0
+134.0237	14609.0
+152.0343	3135.0
+
+COMPOUND_NAME: Propoxur
 SCANNUMBER: 1562
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1399,19 +1400,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.03366    11976.0
-111.04436   1112660.0
-153.09126   254920.0
-168.06589   785437.0
-199.97662   26875.0
-210.11256   38244.0
-
+93.03366	11976.0
+111.04436	1112660.0
+153.09126	254920.0
+168.06589	785437.0
+199.97662	26875.0
+210.11256	38244.0
+
+COMPOUND_NAME: Neburon
 SCANNUMBER: 4942
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1422,25 +1423,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-88.11217    614563.0
-114.09161   31817.0
-123.99487   30163.0
-125.00258   66386.0
-127.01831   315476.0
-132.96072   198326.0
-152.99777   149347.0
-159.97182   1502459.0
-161.98734   127589.0
-172.9666    45053.0
-173.50816   20256.0
-187.96652   106090.0
-
+88.11217	614563.0
+114.09161	31817.0
+123.99487	30163.0
+125.00258	66386.0
+127.01831	315476.0
+132.96072	198326.0
+152.99777	149347.0
+159.97182	1502459.0
+161.98734	127589.0
+172.9666	45053.0
+173.50816	20256.0
+187.96652	106090.0
+
+COMPOUND_NAME: Pirimicarb
 SCANNUMBER: 1410
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1451,29 +1452,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.07622    1062158.0
-94.05271    17085.0
-109.07641   1234692.0
-123.0557    18419.0
-124.06345   155955.0
-137.07117   726268.0
-138.0789    659866.0
-139.08681   37108.0
-150.10287   446134.0
-152.08211   433568.0
-166.09756   38582.0
-167.10577   250650.0
-168.11327   14402.0
-180.11363   53047.0
-182.12914   1046026.0
-195.16029   68565.0
-
+85.07622	1062158.0
+94.05271	17085.0
+109.07641	1234692.0
+123.0557	18419.0
+124.06345	155955.0
+137.07117	726268.0
+138.0789	659866.0
+139.08681	37108.0
+150.10287	446134.0
+152.08211	433568.0
+166.09756	38582.0
+167.10577	250650.0
+168.11327	14402.0
+180.11363	53047.0
+182.12914	1046026.0
+195.16029	68565.0
+
+COMPOUND_NAME: Promecarb
 SCANNUMBER: 3089
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1484,16 +1485,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-109.0651    1911986.0
-151.1118    3833728.0
-208.13309   173991.0
-
+109.0651	1911986.0
+151.1118	3833728.0
+208.13309	173991.0
+
+COMPOUND_NAME: Ametryn
 SCANNUMBER: 2984
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1504,28 +1505,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    494786.0
-91.03273    2410460.0
-96.05421    57071.0
-96.05572    4102907.0
-102.03746   125646.0
-110.04619   527391.0
-113.08218   433234.0
-116.0279    3479269.0
-138.07761   1659836.0
-140.09331   43027.0
-144.05919   1428619.0
-158.04967   1355067.0
-184.06534   61690.0
-186.08095   4152044.0
-228.12772   94575.0
-
+85.05116	494786.0
+91.03273	2410460.0
+96.05421	57071.0
+96.05572	4102907.0
+102.03746	125646.0
+110.04619	527391.0
+113.08218	433234.0
+116.0279	3479269.0
+138.07761	1659836.0
+140.09331	43027.0
+144.05919	1428619.0
+158.04967	1355067.0
+184.06534	61690.0
+186.08095	4152044.0
+228.12772	94575.0
+
+COMPOUND_NAME: Azoxystrobin
 SCANNUMBER: 7002
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1536,59 +1537,59 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
-120.04499   298934.0
-129.04543   475852.0
-130.0406    263606.0
-133.05293   386291.0
-134.06076   1413032.0
-141.04556   164042.0
-143.06114   793237.0
-145.02927   438571.0
-145.0527    469026.0
-155.06116   174099.0
-156.04523   1265874.0
-169.04019   657911.0
-170.04799   171763.0
-171.03239   360415.0
-171.05582   571918.0
-172.03992   1796369.0
-173.04782   282353.0
-177.05542   349400.0
-182.04868   292236.0
-182.0724    305597.0
-183.05617   4029271.0
-199.05089   723420.0
-200.03506   1025293.0
-201.04263   1807636.0
-201.06636   510108.0
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+COMPOUND_NAME: Benalaxyl
 SCANNUMBER: 7850
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1599,21 +1600,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
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-105.0702    367839.0
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-120.081     385637.0
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-
+91.05441	11560916.0
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+
+COMPOUND_NAME: Boscalid
 SCANNUMBER: 6328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1624,40 +1625,40 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
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+
+COMPOUND_NAME: Carbetamide
 SCANNUMBER: 2756
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1668,25 +1669,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
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-
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+COMPOUND_NAME: Carfentrazone ethyl
 SCANNUMBER: 6914
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1697,88 +1698,88 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
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+COMPOUND_NAME: Chlorantraniliprole
 SCANNUMBER: 5260
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1789,17 +1790,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-283.92297   5735542.0
-450.93774   4907420.0
-463.96796   71876.0
-481.97949   1501231.0
-
+283.92297	5735542.0
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+481.97949	1501231.0
+
+COMPOUND_NAME: Clofentezine
 SCANNUMBER: 9818
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1810,18 +1811,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-92.0498     44376.0
-102.03414   382179.0
-120.04463   495630.0
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-
+92.0498	44376.0
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+138.01057	2494447.0
+
+COMPOUND_NAME: Cyprodinil
 SCANNUMBER: 5584
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1832,81 +1833,81 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
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+
+COMPOUND_NAME: Cyromazine_1
 SCANNUMBER: 614
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1917,22 +1918,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-85.05116    569181.0
-108.05576   364390.0
-110.0462    49797.0
-125.08251   178192.0
-127.07288   24861.0
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-
+85.05116	569181.0
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+150.0777	7345.0
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+167.10403	54669.0
+
+COMPOUND_NAME: Cyromazine_2
 SCANNUMBER: 946
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1943,25 +1944,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-85.05095    323769.0
-100.08693   5287.0
-108.05576   223896.0
-110.0462    30873.0
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-
+85.05095	323769.0
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+167.10403	33800.0
+
+COMPOUND_NAME: Dimoxystrobin
 SCANNUMBER: 7508
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1972,38 +1973,38 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
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+COMPOUND_NAME: Fenazaquin
 SCANNUMBER: 11226
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2014,27 +2015,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
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+COMPOUND_NAME: Fenhexamid
 SCANNUMBER: 5614
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2045,19 +2046,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
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+COMPOUND_NAME: Fenpyroximate
 SCANNUMBER: 10879
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2068,103 +2069,103 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
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+COMPOUND_NAME: Flonicamid
 SCANNUMBER: 1609
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2175,35 +2176,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
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+COMPOUND_NAME: Fluoxastrobin
 SCANNUMBER: 7721
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2214,98 +2215,98 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
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+COMPOUND_NAME: Flutolanil
 SCANNUMBER: 3979
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2316,25 +2317,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
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+COMPOUND_NAME: Furalaxyl
 SCANNUMBER: 3970
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2345,14 +2346,14 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-95.01299    22120298.0
-
+95.01299	22120298.0
+
+COMPOUND_NAME: Imazalil
 SCANNUMBER: 2732
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2363,30 +2364,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
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+COMPOUND_NAME: Imidacloprid
 SCANNUMBER: 2109
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2397,49 +2398,49 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
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+COMPOUND_NAME: Mandipropamid
 SCANNUMBER: 7168
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2450,18 +2451,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
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+COMPOUND_NAME: Mepanipyrim
 SCANNUMBER: 7089
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2472,115 +2473,115 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
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+COMPOUND_NAME: Dinotefuran
 SCANNUMBER: 1471
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2591,26 +2592,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
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-100.0872    147065.0
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+COMPOUND_NAME: Metaflumizone
 SCANNUMBER: 8648
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2621,46 +2622,46 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
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+COMPOUND_NAME: Metalaxyl
 SCANNUMBER: 3592
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2671,37 +2672,37 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
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+COMPOUND_NAME: Myclobutanil
 SCANNUMBER: 4181
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2712,31 +2713,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
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-
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+
+COMPOUND_NAME: Oxadixyl
 SCANNUMBER: 3029
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2747,20 +2748,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
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+279.13367	216370.0
+
+COMPOUND_NAME: Prochloraz
 SCANNUMBER: 7968
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2771,16 +2772,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-265.95453   2776909.0
-308.00125   53942956.0
-376.03964   3704219.0
-
+265.95453	2776909.0
+308.00125	53942956.0
+376.03964	3704219.0
+
+COMPOUND_NAME: Prometon_1
 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2791,29 +2792,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0
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+COMPOUND_NAME: Prometon_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2824,35 +2825,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0
-85.07622    1795800.0
-86.03511    4360152.0
-96.05572    3992152.0
-97.03974    3296917.0
-99.06665    489124.0
-100.05066   11922340.0
-110.04619   311190.0
-110.0716    143123.0
-113.0825    152844.0
-114.06643   5615716.0
-125.0461    170765.0
-127.09787   169642.0
-128.08185   4145137.0
-129.0112    167032.0
-138.07761   953215.0
-142.07253   8482599.0
-153.07755   208846.0
-168.0881    343548.0
-170.10394   12923365.0
-184.11964   137608.0
-226.16615   243943.0
-
+85.05116	203704.0
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+168.0881	343548.0
+170.10394	12923365.0
+184.11964	137608.0
+226.16615	243943.0
+
+COMPOUND_NAME: Pymetrozine
 SCANNUMBER: 1328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2863,15 +2864,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-96.04461    383408.0
-105.04506   15166273.0
-
+96.04461	383408.0
+105.04506	15166273.0
+
+COMPOUND_NAME: Pyracarbolid
 SCANNUMBER: 3243
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2882,21 +2883,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04956    222486.0
-95.04928    559755.0
-97.02871    2882447.0
-97.06489    514552.0
-105.04477   279492.0
-107.04936   2653095.0
-115.03907   949155.0
-125.05998   14590636.0
-
+92.04956	222486.0
+95.04928	559755.0
+97.02871	2882447.0
+97.06489	514552.0
+105.04477	279492.0
+107.04936	2653095.0
+115.03907	949155.0
+125.05998	14590636.0
+
+COMPOUND_NAME: Pyrimethanil
 SCANNUMBER: 3684
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2907,56 +2908,56 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
-91.05441    269141.0
-92.0498     1006183.0
-93.0575     798806.0
-95.04928    864623.0
-105.04505   538940.0
-107.06065   6806452.0
-115.05464   651194.0
-116.0497    189558.0
-117.0574    297627.0
-118.05279   470418.0
-118.06519   941436.0
-119.06059   1862863.0
-125.07124   2658422.0
-129.07021   373721.0
-131.06062   510426.0
-132.08089   163131.0
-139.05466   180641.0
-140.0497    332716.0
-141.05769   348146.0
-142.06525   1271766.0
-143.06068   2584610.0
-143.07307   643411.0
-154.06532   150404.0
-155.06065   150810.0
-156.06825   358067.0
-156.08081   843618.0
-158.08434   235445.0
-158.0966    250403.0
-159.09198   1057014.0
-166.06538   692025.0
-167.07332   885398.0
-168.06824   6869380.0
-173.10771   334158.0
-173.50755   193551.0
-181.07629   2021052.0
-182.08163   471666.0
-182.08427   7602030.0
-183.09206   8147444.0
-184.08679   232595.0
-185.09505   609372.0
-198.10313   499158.0
-199.11044   154902.0
-200.11862   13352280.0
-
+91.05441	269141.0
+92.0498	1006183.0
+93.0575	798806.0
+95.04928	864623.0
+105.04505	538940.0
+107.06065	6806452.0
+115.05464	651194.0
+116.0497	189558.0
+117.0574	297627.0
+118.05279	470418.0
+118.06519	941436.0
+119.06059	1862863.0
+125.07124	2658422.0
+129.07021	373721.0
+131.06062	510426.0
+132.08089	163131.0
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+141.05769	348146.0
+142.06525	1271766.0
+143.06068	2584610.0
+143.07307	643411.0
+154.06532	150404.0
+155.06065	150810.0
+156.06825	358067.0
+156.08081	843618.0
+158.08434	235445.0
+158.0966	250403.0
+159.09198	1057014.0
+166.06538	692025.0
+167.07332	885398.0
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+173.10771	334158.0
+173.50755	193551.0
+181.07629	2021052.0
+182.08163	471666.0
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+183.09206	8147444.0
+184.08679	232595.0
+185.09505	609372.0
+198.10313	499158.0
+199.11044	154902.0
+200.11862	13352280.0
+
+COMPOUND_NAME: Pyriproxyfen
 SCANNUMBER: 10159
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2967,34 +2968,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-91.05465    1995486.0
-95.04953    2794273.0
-96.04461    57722984.0
-105.04505   1487815.0
-105.0702    2138528.0
-115.05464   2166874.0
-119.04944   13154060.0
-128.06239   2789226.0
-129.07021   18069414.0
-133.06531   2250340.0
-134.07285   5007071.0
-141.07028   4802710.0
-153.07043   578116.0
-155.06065   601649.0
-157.06509   3489445.0
-170.07298   834102.0
-181.06517   682957.0
-185.05991   13867037.0
-186.06801   602621.0
-194.07315   653455.0
-199.07576   804230.0
-
+91.05465	1995486.0
+95.04953	2794273.0
+96.04461	57722984.0
+105.04505	1487815.0
+105.0702	2138528.0
+115.05464	2166874.0
+119.04944	13154060.0
+128.06239	2789226.0
+129.07021	18069414.0
+133.06531	2250340.0
+134.07285	5007071.0
+141.07028	4802710.0
+153.07043	578116.0
+155.06065	601649.0
+157.06509	3489445.0
+170.07298	834102.0
+181.06517	682957.0
+185.05991	13867037.0
+186.06801	602621.0
+194.07315	653455.0
+199.07576	804230.0
+
+COMPOUND_NAME: Mepronil
 SCANNUMBER: 5448
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3005,21 +3006,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-91.05465    4818532.0
-107.04936   268915.0
-108.0449    232011.0
-109.0651    1528311.0
-111.04436   177960.0
-119.04979   16405699.0
-119.0592    353581.0
-136.03949   166339.0
-
+91.05465	4818532.0
+107.04936	268915.0
+108.0449	232011.0
+109.0651	1528311.0
+111.04436	177960.0
+119.04979	16405699.0
+119.0592	353581.0
+136.03949	166339.0
+
+COMPOUND_NAME: Spiroxamine_2
 SCANNUMBER: 3190
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3030,17 +3031,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-100.11219   10585697.0
-102.09142   415934.0
-126.12786   286929.0
-144.13857   10367585.0
-
+100.11219	10585697.0
+102.09142	415934.0
+126.12786	286929.0
+144.13857	10367585.0
+
+COMPOUND_NAME: Tebufenpyrad
 SCANNUMBER: 8797
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3051,30 +3052,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-90.01088    682936.0
-91.05441    694638.0
-105.0702    2926113.0
-107.08593   482744.0
-117.02172   17275010.0
-117.06997   1213127.0
-119.0857    4335492.0
-130.02946   271510.0
-131.08559   179894.0
-132.09351   4494128.0
-145.05318   15327344.0
-145.10149   224176.0
-147.11679   8812113.0
-171.03239   1499108.0
-188.05853   456215.0
-200.05861   396435.0
-334.16821   933979.0
-
+90.01088	682936.0
+91.05441	694638.0
+105.0702	2926113.0
+107.08593	482744.0
+117.02172	17275010.0
+117.06997	1213127.0
+119.0857	4335492.0
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+145.05318	15327344.0
+145.10149	224176.0
+147.11679	8812113.0
+171.03239	1499108.0
+188.05853	456215.0
+200.05861	396435.0
+334.16821	933979.0
+
+COMPOUND_NAME: Terbumeton_1
 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3085,29 +3086,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0
-85.07622    1248785.0
-86.03511    7693232.0
-96.05572    2045746.0
-97.03974    2776563.0
-99.06665    1175450.0
-100.05066   9824308.0
-110.04619   496522.0
-110.0716    223643.0
-114.06643   4195590.0
-128.08185   3094754.0
-138.07761   783556.0
-142.07253   19868644.0
-168.0881    278497.0
-170.10394   12296676.0
-184.11964   1858746.0
-
+85.05116	254026.0
+85.07622	1248785.0
+86.03511	7693232.0
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+99.06665	1175450.0
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+114.06643	4195590.0
+128.08185	3094754.0
+138.07761	783556.0
+142.07253	19868644.0
+168.0881	278497.0
+170.10394	12296676.0
+184.11964	1858746.0
+
+COMPOUND_NAME: Terbumeton_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3118,35 +3119,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0
-85.07622    1795800.0
-86.03511    4360152.0
-96.05572    3992152.0
-97.03974    3296917.0
-99.06665    489124.0
-100.05066   11922340.0
-110.04619   311190.0
-110.0716    143123.0
-113.0825    152844.0
-114.06643   5615716.0
-125.0461    170765.0
-127.09787   169642.0
-128.08185   4145137.0
-129.0112    167032.0
-138.07761   953215.0
-142.07253   8482599.0
-153.07755   208846.0
-168.0881    343548.0
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-226.16615   243943.0
-
+85.05116	203704.0
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+184.11964	137608.0
+226.16615	243943.0
+
+COMPOUND_NAME: Triadimefon
 SCANNUMBER: 4753
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3157,47 +3158,47 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-91.05441    220380.0
-93.03366    110759.0
-94.04145    226678.0
-95.04928    293143.0
-98.99973    2161492.0
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-109.0651    56624.0
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-111.04436   239293.0
-113.0154    1133437.0
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-119.06059   60561.0
-120.05734   170448.0
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-125.01533   88037.0
-126.99488   4331208.0
-127.03099   234800.0
-129.01041   2984985.0
-133.10155   53571.0
-137.01562   52817.0
-139.00583   1903109.0
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-197.073     124633.0
-
+91.05441	220380.0
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+190.09877	46793.0
+197.073	124633.0
+
+COMPOUND_NAME: Trifloxystrobin
 SCANNUMBER: 8085
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3208,33 +3209,33 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
-89.03905    311273.0
-91.05465    552137.0
-105.07049   281496.0
-116.05004   3644672.0
-117.05774   1059431.0
-118.06553   996646.0
-119.04944   261371.0
-130.06567   752094.0
-131.07352   3968814.0
-132.04504   549533.0
-132.08128   1313192.0
-134.06033   476020.0
-145.02644   9201794.0
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-186.05302   16153518.0
-206.08214   362046.0
-
+89.03905	311273.0
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+206.08214	362046.0
+
+COMPOUND_NAME: Zoxamide
 SCANNUMBER: 7511
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3245,20 +3246,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-122.99966   189624.0
-158.97681   2350836.0
-160.99211   84080.0
-176.98717   132424.0
-186.97179   7551578.0
-186.98138   1310863.0
-203.99802   105210.0
-
+122.99966	189624.0
+158.97681	2350836.0
+160.99211	84080.0
+176.98717	132424.0
+186.97179	7551578.0
+186.98138	1310863.0
+203.99802	105210.0
+
+COMPOUND_NAME: Quinoxyfen
 SCANNUMBER: 10658
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3269,41 +3270,41 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
-113.04024   951160.0
-123.00003   519051.0
-123.03591   2234640.0
-133.05254   505534.0
-150.01109   1173838.0
-162.01112   4388227.0
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-183.97221   586345.0
-184.97952   1042789.0
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-210.0717    743797.0
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-217.02182   350576.0
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-237.05934   2476225.0
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-244.03317   3467599.0
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-253.02917   653474.0
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 SCANNUMBER: 10564
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3314,131 +3315,131 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
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 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3449,29 +3450,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
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+COMPOUND_NAME: Secbumeton_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3482,35 +3483,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
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+COMPOUND_NAME: Spiroxamine_1
 SCANNUMBER: 3100
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3521,17 +3522,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
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+100.11219	3396827.0
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+COMPOUND_NAME: Acibenzolar-S-methyl
 SCANNUMBER: 6504
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3542,32 +3543,32 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
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+COMPOUND_NAME: Bupirimate
 SCANNUMBER: 3267
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3578,68 +3579,68 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
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+COMPOUND_NAME: Buprofezin
 SCANNUMBER: 5627
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3650,20 +3651,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
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+COMPOUND_NAME: Carboxin
 SCANNUMBER: 2650
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3674,34 +3675,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
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 SCANNUMBER: 4128
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3712,106 +3713,106 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
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 SCANNUMBER: 7016
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3822,81 +3823,81 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
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+COMPOUND_NAME: Clothianidin
 SCANNUMBER: 1358
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3907,25 +3908,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
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-131.96729   1556136.0
-146.97801   24619.0
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+COMPOUND_NAME: Cyazofamid
 SCANNUMBER: 4651
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3936,27 +3937,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
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+COMPOUND_NAME: Ethiprole
 SCANNUMBER: 2873
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3967,24 +3968,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
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+COMPOUND_NAME: Ethofumesate
 SCANNUMBER: 3176
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3995,23 +3996,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
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+COMPOUND_NAME: Fenamidone
 SCANNUMBER: 4022
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4022,36 +4023,36 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
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+COMPOUND_NAME: Fipronil
 SCANNUMBER: 3428
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4062,57 +4063,57 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
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+COMPOUND_NAME: Flufenacet
 SCANNUMBER: 3663
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4123,18 +4124,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-124.05603   201655.0
-152.0509    5487354.0
-152.08713   528888.0
-194.09782   19271964.0
-364.07422   2107439.0
-
+124.05603	201655.0
+152.0509	5487354.0
+152.08713	528888.0
+194.09782	19271964.0
+364.07422	2107439.0
+
+COMPOUND_NAME: Hexythiazox
 SCANNUMBER: 7986
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4145,31 +4146,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-115.0543    1419536.0
-116.06212   1728574.0
-117.05739   141175.0
-125.01533   77703.0
-132.08089   464129.0
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-176.02615   779438.0
-194.03688   1165217.0
-210.01369   101590.0
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-
+115.0543	1419536.0
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+228.02509	203533.0
+
+COMPOUND_NAME: Mefenacet
 SCANNUMBER: 6090
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4180,23 +4181,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05441    4904942.0
-93.07003    396728.0
-95.04928    309109.0
-103.05439   240325.0
-105.05748   315163.0
-118.06553   748880.0
-120.081     20302168.0
-136.02161   2145909.0
-148.0759    2833957.0
-152.01669   272045.0
-
+91.05441	4904942.0
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+120.081	20302168.0
+136.02161	2145909.0
+148.0759	2833957.0
+152.01669	272045.0
+
+COMPOUND_NAME: Mesotrione
 SCANNUMBER: 1880
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4207,34 +4208,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-92.0498     20384.0
-94.02896    22521.0
-95.01298    42541.0
-104.01339   1414098.0
-107.0131    68271.0
-108.02079   22960.0
-111.04435   27776.0
-119.01284   29585.0
-122.02398   38301.0
-136.03949   15704.0
-154.97983   175640.0
-166.0137    179306.0
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-216.00862   81842.0
-227.99644   875193.0
-260.02258   25724.0
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-293.04776   19676.0
-294.05606   18376.0
-
+92.0498	20384.0
+94.02896	22521.0
+95.01298	42541.0
+104.01339	1414098.0
+107.0131	68271.0
+108.02079	22960.0
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+216.00862	81842.0
+227.99644	875193.0
+260.02258	25724.0
+275.03772	37760.0
+293.04776	19676.0
+294.05606	18376.0
+
+COMPOUND_NAME: Methoprotryne
 SCANNUMBER: 2365
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4245,28 +4246,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.03273    1224280.0
-103.03277   469421.0
-108.05575   1098439.0
-116.0279    2387399.0
-125.0825    7238442.0
-150.07768   1073510.0
-152.09319   544524.0
-156.03424   386143.0
-156.05936   523005.0
-158.04967   579874.0
-170.04977   30639952.0
-198.08067   12326767.0
-212.09639   2176296.0
-230.10741   452827.0
-240.1284    1276547.0
-
+91.03273	1224280.0
+103.03277	469421.0
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+212.09639	2176296.0
+230.10741	452827.0
+240.1284	1276547.0
+
+COMPOUND_NAME: Metribuzin
 SCANNUMBER: 1932
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4277,75 +4278,75 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
-85.08886    22454.0
-87.00137    169483.0
-88.00926    84542.0
-89.01718    426359.0
-95.06072    92527.0
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-97.06514    96987.0
-98.05901    20223.0
-99.09205    39234.0
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-110.08431   26239.0
-114.03733   55997.0
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-115.0202    36933.0
-116.01549   91102.0
-117.01186   22228.0
-123.05569   75674.0
-123.07951   19671.0
-124.06344   40346.0
-124.08718   18832.0
-125.07124   54613.0
-125.0825    115086.0
-126.10277   28501.0
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-130.03105   252134.0
-131.0276    22354.0
-131.03888   1631897.0
-139.03265   27241.0
-139.09824   52072.0
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-141.04825   19469.0
-143.06389   91872.0
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-145.05458   227341.0
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-155.05132   25496.0
-155.06427   49916.0
-156.05936   708006.0
-157.04344   120558.0
-157.05453   30768.0
-168.02261   18988.0
-170.07477   29338.0
-171.05882   968992.0
-171.07022   30976.0
-171.08282   34546.0
-172.07808   172693.0
-173.50877   74710.0
-182.03879   33707.0
-183.04619   29308.0
-184.05394   333698.0
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+139.09824	52072.0
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+141.04825	19469.0
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+184.05394	333698.0
+186.08231	47791.0
+187.10153	1851092.0
+215.09644	112225.0
+
+COMPOUND_NAME: Prometryne
 SCANNUMBER: 2407
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4356,28 +4357,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0
-91.03273    8009682.0
-96.05572    6069758.0
-102.03746   367626.0
-110.04619   4165152.0
-110.0716    444450.0
-113.0825    1093208.0
-116.0279    11189147.0
-138.07761   4951850.0
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-173.50693   425480.0
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-200.09659   2036050.0
-
+85.05116	4457818.0
+91.03273	8009682.0
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+186.08095	16656961.0
+200.09659	2036050.0
+
+COMPOUND_NAME: Pyridaben
 SCANNUMBER: 8415
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4388,16 +4389,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-147.11726   1746679.0
-309.0834    39061400.0
-365.14478   6893662.0
-
+147.11726	1746679.0
+309.0834	39061400.0
+365.14478	6893662.0
+
+COMPOUND_NAME: Simetryn
 SCANNUMBER: 1608
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4408,25 +4409,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.03273    299056.0
-96.05597    10435853.0
-102.03746   159989.0
-113.0825    349517.0
-116.0279    6039216.0
-124.08718   4340512.0
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-166.10905   576911.0
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-214.11266   506708.0
-
+91.03273	299056.0
+96.05597	10435853.0
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+158.04967	123923.0
+166.10905	576911.0
+186.08095	411980.0
+214.11266	506708.0
+
+COMPOUND_NAME: Sulfentrazone
 SCANNUMBER: 2110
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4437,61 +4438,61 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-92.03084    36986.0
-109.9793    24541.0
-111.99506   13105.0
-127.99009   18850.0
-136.99023   73690.0
-139.00583   127950.0
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-146.96414   17631.0
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-155.00107   516575.0
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-182.01176   108423.0
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-223.03876   132014.0
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-245.96388   122236.0
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-256.99966   41655.0
-258.00772   138182.0
-271.01935   68960.0
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-274.04276   16257.0
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-
+92.03084	36986.0
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+306.99692	72556.0
+308.00412	68794.0
+336.99271	19232.0
+
+COMPOUND_NAME: Terbutryn
 SCANNUMBER: 2407
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4502,28 +4503,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0
-91.03273    8009682.0
-96.05572    6069758.0
-102.03746   367626.0
-110.04619   4165152.0
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-
+85.05116	4457818.0
+91.03273	8009682.0
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+173.50693	425480.0
+186.08095	16656961.0
+200.09659	2036050.0
+
+COMPOUND_NAME: Thiabendazole
 SCANNUMBER: 1232
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4534,20 +4535,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.0498     482307.0
-131.06062   3699935.0
-143.06068   408061.0
-158.07153   301732.0
-170.07179   139529.0
-175.03255   9873992.0
-202.04396   3731232.0
-
+92.0498	482307.0
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+158.07153	301732.0
+170.07179	139529.0
+175.03255	9873992.0
+202.04396	3731232.0
+
+COMPOUND_NAME: Thiacloprid
 SCANNUMBER: 1685
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4558,19 +4559,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-90.03403    1177314.0
-91.04182    256154.0
-98.99973    1052050.0
-108.0446    146293.0
-126.01085   11655971.0
-144.02113   633179.0
-
+90.03403	1177314.0
+91.04182	256154.0
+98.99973	1052050.0
+108.0446	146293.0
+126.01085	11655971.0
+144.02113	633179.0
+
+COMPOUND_NAME: Thiamethoxam
 SCANNUMBER: 1108
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4581,23 +4582,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-131.96729   856494.0
-174.9729    61417.0
-180.04681   65222.0
-181.0547    129376.0
-210.05699   499700.0
-211.06477   3262623.0
-245.02655   33196.0
-246.0343    359117.0
-248.02554   112237.0
-292.02722   584625.0
-
+131.96729	856494.0
+174.9729	61417.0
+180.04681	65222.0
+181.0547	129376.0
+210.05699	499700.0
+211.06477	3262623.0
+245.02655	33196.0
+246.0343	359117.0
+248.02554	112237.0
+292.02722	584625.0
+
+COMPOUND_NAME: Tricyclazole
 SCANNUMBER: 2638
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4608,23 +4609,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-92.0498     1103195.0
-109.01101   3220386.0
-119.06059   619856.0
-127.02138   192273.0
-129.04501   178061.0
-130.04021   316945.0
-136.02161   16492967.0
-137.01691   212259.0
-163.03258   14491751.0
-190.04391   4390148.0
-
+92.0498	1103195.0
+109.01101	3220386.0
+119.06059	619856.0
+127.02138	192273.0
+129.04501	178061.0
+130.04021	316945.0
+136.02161	16492967.0
+137.01691	212259.0
+163.03258	14491751.0
+190.04391	4390148.0
+
+COMPOUND_NAME: Fenarimol
 SCANNUMBER: 2801
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4635,73 +4636,73 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
-129.01041   62692.0
-138.99483   4713270.0
-139.00581   348352.0
-140.02657   87193.0
-149.01559   101793.0
-156.06877   160067.0
-157.07619   145321.0
-160.97346   447898.0
-161.97681   363570.0
-164.0265    120667.0
-165.07053   109460.0
-178.07843   118150.0
-183.0555    74353.0
-184.06332   56066.0
-185.07138   63091.0
-189.07033   2498508.0
-192.02161   92048.0
-192.04518   47251.0
-199.0313    150848.0
-200.03886   96007.0
-203.07297   92058.0
-204.08092   678200.0
-205.06487   253030.0
-205.08929   197254.0
-206.07339   64967.0
-212.03918   81877.0
-216.08105   187436.0
-217.06558   157687.0
-219.0323    135275.0
-220.0406    48463.0
-223.03162   1274143.0
-224.03886   340107.0
-225.04663   54849.0
-231.0923    53552.0
-232.07594   380360.0
-232.09967   52199.0
-232.99239   244669.0
-233.08405   997290.0
-235.00783   124586.0
-238.04195   729158.0
-240.05751   690775.0
-241.04176   517674.0
-241.06586   115853.0
-242.08463   143951.0
-243.09258   198185.0
-250.04214   378960.0
-251.0031    434485.0
-251.02657   76166.0
-251.05006   585923.0
-252.03401   1565574.0
-259.00827   2379846.0
-259.08661   47950.0
-266.03717   318342.0
-267.04504   216878.0
-267.06848   215642.0
-268.05276   3869425.0
-276.03445   91579.0
-277.0527    143152.0
-278.06161   515869.0
-279.06857   114232.0
-
+129.01041	62692.0
+138.99483	4713270.0
+139.00581	348352.0
+140.02657	87193.0
+149.01559	101793.0
+156.06877	160067.0
+157.07619	145321.0
+160.97346	447898.0
+161.97681	363570.0
+164.0265	120667.0
+165.07053	109460.0
+178.07843	118150.0
+183.0555	74353.0
+184.06332	56066.0
+185.07138	63091.0
+189.07033	2498508.0
+192.02161	92048.0
+192.04518	47251.0
+199.0313	150848.0
+200.03886	96007.0
+203.07297	92058.0
+204.08092	678200.0
+205.06487	253030.0
+205.08929	197254.0
+206.07339	64967.0
+212.03918	81877.0
+216.08105	187436.0
+217.06558	157687.0
+219.0323	135275.0
+220.0406	48463.0
+223.03162	1274143.0
+224.03886	340107.0
+225.04663	54849.0
+231.0923	53552.0
+232.07594	380360.0
+232.09967	52199.0
+232.99239	244669.0
+233.08405	997290.0
+235.00783	124586.0
+238.04195	729158.0
+240.05751	690775.0
+241.04176	517674.0
+241.06586	115853.0
+242.08463	143951.0
+243.09258	198185.0
+250.04214	378960.0
+251.0031	434485.0
+251.02657	76166.0
+251.05006	585923.0
+252.03401	1565574.0
+259.00827	2379846.0
+259.08661	47950.0
+266.03717	318342.0
+267.04504	216878.0
+267.06848	215642.0
+268.05276	3869425.0
+276.03445	91579.0
+277.0527	143152.0
+278.06161	515869.0
+279.06857	114232.0
+
+COMPOUND_NAME: Fenbuconazole
 SCANNUMBER: 3202
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4712,22 +4713,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-89.03882    491858.0
-91.05441    1708709.0
-103.05439   763259.0
-125.01532   31583906.0
-128.062     614101.0
-129.07021   1018109.0
-139.0309    716816.0
-155.06064   335216.0
-163.0309    736285.0
-
+89.03882	491858.0
+91.05441	1708709.0
+103.05439	763259.0
+125.01532	31583906.0
+128.062	614101.0
+129.07021	1018109.0
+139.0309	716816.0
+155.06064	335216.0
+163.0309	736285.0
+
+COMPOUND_NAME: Fluquinconazole
 SCANNUMBER: 3422
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4738,35 +4739,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-108.02471   848273.0
-123.99523   983397.0
-126.03514   85852.0
-158.97679   294325.0
-163.03033   1264696.0
-181.04097   120423.0
-195.05714   105799.0
-243.01224   134077.0
-244.01985   783328.0
-251.97818   94741.0
-272.01474   3792436.0
-278.98978   1325774.0
-279.97287   100928.0
-287.02576   171499.0
-306.98392   7738432.0
-313.02911   148350.0
-314.03632   96754.0
-324.99539   291864.0
-331.97888   91552.0
-339.01056   449848.0
-349.00613   731296.0
-349.98984   271485.0
-
+108.02471	848273.0
+123.99523	983397.0
+126.03514	85852.0
+158.97679	294325.0
+163.03033	1264696.0
+181.04097	120423.0
+195.05714	105799.0
+243.01224	134077.0
+244.01985	783328.0
+251.97818	94741.0
+272.01474	3792436.0
+278.98978	1325774.0
+279.97287	100928.0
+287.02576	171499.0
+306.98392	7738432.0
+313.02911	148350.0
+314.03632	96754.0
+324.99539	291864.0
+331.97888	91552.0
+339.01056	449848.0
+349.00613	731296.0
+349.98984	271485.0
+
+COMPOUND_NAME: Flutriafol
 SCANNUMBER: 1408
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4777,24 +4778,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-109.04492   5549990.0
-113.03991   603136.0
-123.02199   197823.0
-123.02419   14667272.0
-123.03517   2231147.0
-137.03973   187845.0
-165.06996   216662.0
-194.05283   196543.0
-195.06081   577107.0
-214.05884   311976.0
-215.0668    353163.0
-
+109.04492	5549990.0
+113.03991	603136.0
+123.02199	197823.0
+123.02419	14667272.0
+123.03517	2231147.0
+137.03973	187845.0
+165.06996	216662.0
+194.05283	196543.0
+195.06081	577107.0
+214.05884	311976.0
+215.0668	353163.0
+
+COMPOUND_NAME: Fuberidazole
 SCANNUMBER: 1202
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4805,28 +4806,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-92.0498     2714348.0
-103.05439   924742.0
-118.05279   1356359.0
-119.06059   1561269.0
-128.04956   416024.0
-129.04501   934098.0
-129.05762   1711080.0
-130.06528   5627980.0
-131.06062   2006719.0
-142.05298   1703655.0
-143.06068   769483.0
-155.06064   2222038.0
-156.06877   35950644.0
-157.07619   39653584.0
-185.0714    6790632.0
-
+92.0498	2714348.0
+103.05439	924742.0
+118.05279	1356359.0
+119.06059	1561269.0
+128.04956	416024.0
+129.04501	934098.0
+129.05762	1711080.0
+130.06528	5627980.0
+131.06062	2006719.0
+142.05298	1703655.0
+143.06068	769483.0
+155.06064	2222038.0
+156.06877	35950644.0
+157.07619	39653584.0
+185.0714	6790632.0
+
+COMPOUND_NAME: Cyproconazole_1
 SCANNUMBER: 1619
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4837,17 +4838,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    111896.0
-125.01532   6537308.0
-138.99483   329090.0
-139.00581   166501.0
-
+89.03882	111896.0
+125.01532	6537308.0
+138.99483	329090.0
+139.00581	166501.0
+
+COMPOUND_NAME: Cyproconazole_2
 SCANNUMBER: 1786
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4858,17 +4859,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    144933.0
-125.01532   8553550.0
-138.99483   403028.0
-139.00581   198856.0
-
+89.03882	144933.0
+125.01532	8553550.0
+138.99483	403028.0
+139.00581	198856.0
+
+COMPOUND_NAME: Diclobutrazol
 SCANNUMBER: 2657
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4879,24 +4880,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-122.99965   485826.0
-125.01532   529574.0
-137.01562   496542.0
-158.97626   45675696.0
-164.03891   599051.0
-172.9556    1689517.0
-172.99223   1044544.0
-174.97104   486149.0
-186.97108   498843.0
-190.96622   746907.0
-199.00793   579087.0
-
+122.99965	485826.0
+125.01532	529574.0
+137.01562	496542.0
+158.97626	45675696.0
+164.03891	599051.0
+172.9556	1689517.0
+172.99223	1044544.0
+174.97104	486149.0
+186.97108	498843.0
+190.96622	746907.0
+199.00793	579087.0
+
+COMPOUND_NAME: Difenoconazole
 SCANNUMBER: 4342
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4907,26 +4908,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-129.07021   341601.0
-139.00626   338485.0
-141.01048   334473.0
-152.06247   924840.0
-153.07042   500230.0
-181.06517   598188.0
-187.03149   1315167.0
-188.03915   3752594.0
-215.02702   454036.0
-216.03418   363614.0
-223.00838   2665156.0
-251.0031    32513990.0
-264.98291   3756956.0
-
+129.07021	341601.0
+139.00626	338485.0
+141.01048	334473.0
+152.06247	924840.0
+153.07042	500230.0
+181.06517	598188.0
+187.03149	1315167.0
+188.03915	3752594.0
+215.02702	454036.0
+216.03418	363614.0
+223.00838	2665156.0
+251.0031	32513990.0
+264.98291	3756956.0
+
+COMPOUND_NAME: Diniconazole
 SCANNUMBER: 3119
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4937,65 +4938,65 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
-87.0807     115189.0
-110.0716    52760.0
-123.00002   65949.0
-136.00755   116731.0
-137.01562   125799.0
-141.07028   87788.0
-143.08594   53581.0
-145.0649    52799.0
-148.08749   54447.0
-150.02344   61653.0
-153.07042   57255.0
-154.07816   75541.0
-158.97679   4013011.0
-162.0233    223821.0
-164.03891   43958.0
-165.01022   141964.0
-166.0183    79777.0
-169.10155   324107.0
-170.97658   348553.0
-172.95621   929271.0
-172.96719   160833.0
-172.99223   196389.0
-175.0313    83110.0
-176.03931   389366.0
-179.02609   125863.0
-180.03384   98155.0
-182.07175   55824.0
-182.97643   126111.0
-184.99236   46623.0
-185.98766   43685.0
-189.0215    81465.0
-189.04662   463062.0
-190.02985   105876.0
-191.02502   124599.0
-193.04185   237565.0
-196.99208   133380.0
-203.03725   47288.0
-203.06287   40626.0
-204.07076   337511.0
-205.01678   42726.0
-207.0574    131489.0
-209.9998    62865.0
-216.03247   187324.0
-217.0407    287524.0
-224.01547   69804.0
-230.04839   54464.0
-234.04297   67828.0
-240.0096    86885.0
-252.00932   126391.0
-264.0097    43206.0
-270.01987   48934.0
-278.02554   102202.0
-
+87.0807	115189.0
+110.0716	52760.0
+123.00002	65949.0
+136.00755	116731.0
+137.01562	125799.0
+141.07028	87788.0
+143.08594	53581.0
+145.0649	52799.0
+148.08749	54447.0
+150.02344	61653.0
+153.07042	57255.0
+154.07816	75541.0
+158.97679	4013011.0
+162.0233	223821.0
+164.03891	43958.0
+165.01022	141964.0
+166.0183	79777.0
+169.10155	324107.0
+170.97658	348553.0
+172.95621	929271.0
+172.96719	160833.0
+172.99223	196389.0
+175.0313	83110.0
+176.03931	389366.0
+179.02609	125863.0
+180.03384	98155.0
+182.07175	55824.0
+182.97643	126111.0
+184.99236	46623.0
+185.98766	43685.0
+189.0215	81465.0
+189.04662	463062.0
+190.02985	105876.0
+191.02502	124599.0
+193.04185	237565.0
+196.99208	133380.0
+203.03725	47288.0
+203.06287	40626.0
+204.07076	337511.0
+205.01678	42726.0
+207.0574	131489.0
+209.9998	62865.0
+216.03247	187324.0
+217.0407	287524.0
+224.01547	69804.0
+230.04839	54464.0
+234.04297	67828.0
+240.0096	86885.0
+252.00932	126391.0
+264.0097	43206.0
+270.01987	48934.0
+278.02554	102202.0
+
+COMPOUND_NAME: Epoxiconazole
 SCANNUMBER: 3124
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5006,25 +5007,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.05464    783917.0
-101.03878   454726.0
-113.01572   623551.0
-113.04023   604178.0
-119.04978   1591248.0
-121.04307   362239.0
-121.04521   27069946.0
-123.02455   5942544.0
-123.03517   2030362.0
-129.04501   7068444.0
-138.99483   468356.0
-141.01048   1219612.0
-
+91.05464	783917.0
+101.03878	454726.0
+113.01572	623551.0
+113.04023	604178.0
+119.04978	1591248.0
+121.04307	362239.0
+121.04521	27069946.0
+123.02455	5942544.0
+123.03517	2030362.0
+129.04501	7068444.0
+138.99483	468356.0
+141.01048	1219612.0
+
+COMPOUND_NAME: Etaconazole
 SCANNUMBER: 2581
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5035,23 +5036,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-122.99965   480348.0
-125.01532   599928.0
-137.01562   455760.0
-158.97626   39434140.0
-164.03891   610435.0
-172.9556    1469728.0
-172.99223   970218.0
-174.97166   597883.0
-190.96622   527039.0
-199.00793   567443.0
-
+122.99965	480348.0
+125.01532	599928.0
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+172.99223	970218.0
+174.97166	597883.0
+190.96622	527039.0
+199.00793	567443.0
+
+COMPOUND_NAME: Ethirimol
 SCANNUMBER: 1043
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5062,45 +5063,45 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
-93.07027    325229.0
-95.06072    869968.0
-95.08585    891568.0
-96.0446     781962.0
-97.03999    1008744.0
-98.06031    16588468.0
-105.07019   215544.0
-107.07314   1858556.0
-109.0761    345145.0
-110.06044   242964.0
-110.0716    341679.0
-110.09671   170712.0
-111.07922   353713.0
-112.11221   261603.0
-114.06642   269861.0
-120.081     391118.0
-122.07138   761007.0
-122.08405   230087.0
-122.09672   693029.0
-123.05569   456004.0
-124.06344   347297.0
-138.06627   3057256.0
-139.07446   2046408.0
-140.10709   14705233.0
-150.10286   1256237.0
-152.08211   570565.0
-165.10242   2897067.0
-166.09755   407251.0
-167.10577   1091732.0
-182.12912   2661313.0
-193.13402   1554662.0
-210.15997   2414378.0
-
+93.07027	325229.0
+95.06072	869968.0
+95.08585	891568.0
+96.0446	781962.0
+97.03999	1008744.0
+98.06031	16588468.0
+105.07019	215544.0
+107.07314	1858556.0
+109.0761	345145.0
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+110.0716	341679.0
+110.09671	170712.0
+111.07922	353713.0
+112.11221	261603.0
+114.06642	269861.0
+120.081	391118.0
+122.07138	761007.0
+122.08405	230087.0
+122.09672	693029.0
+123.05569	456004.0
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+138.06627	3057256.0
+139.07446	2046408.0
+140.10709	14705233.0
+150.10286	1256237.0
+152.08211	570565.0
+165.10242	2897067.0
+166.09755	407251.0
+167.10577	1091732.0
+182.12912	2661313.0
+193.13402	1554662.0
+210.15997	2414378.0
+
+COMPOUND_NAME: Hexaconazole
 SCANNUMBER: 2543
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5111,29 +5112,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-115.05463   149487.0
-123.00002   104704.0
-125.0157    1580755.0
-129.01041   156034.0
-136.00755   162737.0
-139.00626   458884.0
-146.97656   554008.0
-149.01559   424582.0
-150.02344   1003022.0
-153.01047   351412.0
-158.97679   7629371.0
-170.97658   545468.0
-172.99223   112377.0
-174.97166   740773.0
-184.99236   690533.0
-188.98734   151249.0
-
+115.05463	149487.0
+123.00002	104704.0
+125.0157	1580755.0
+129.01041	156034.0
+136.00755	162737.0
+139.00626	458884.0
+146.97656	554008.0
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+158.97679	7629371.0
+170.97658	545468.0
+172.99223	112377.0
+174.97166	740773.0
+184.99236	690533.0
+188.98734	151249.0
+
+COMPOUND_NAME: Ipconazole
 SCANNUMBER: 3476
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5144,31 +5145,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-89.03882    79221.0
-95.08585    152078.0
-109.10148   351087.0
-115.05463   110112.0
-116.06245   125067.0
-125.01532   7756546.0
-128.06239   168573.0
-130.078     83461.0
-139.03134   219182.0
-142.07797   176298.0
-149.01559   120448.0
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-155.06064   99629.0
-156.09335   164234.0
-163.0309    672001.0
-165.04663   173374.0
-177.04655   269267.0
-191.06258   291856.0
-
+89.03882	79221.0
+95.08585	152078.0
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+115.05463	110112.0
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+125.01532	7756546.0
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+156.09335	164234.0
+163.0309	672001.0
+165.04663	173374.0
+177.04655	269267.0
+191.06258	291856.0
+
+COMPOUND_NAME: Metconazole
 SCANNUMBER: 3161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5179,26 +5180,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-95.08585    468079.0
-107.08563   155599.0
-125.01532   7873925.0
-128.06239   109318.0
-139.0309    414801.0
-141.07028   83342.0
-142.07797   413140.0
-151.03107   437268.0
-156.09335   90865.0
-163.0309    398692.0
-165.04663   82686.0
-177.04655   645875.0
-191.06258   194319.0
-
+95.08585	468079.0
+107.08563	155599.0
+125.01532	7873925.0
+128.06239	109318.0
+139.0309	414801.0
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+156.09335	90865.0
+163.0309	398692.0
+165.04663	82686.0
+177.04655	645875.0
+191.06258	194319.0
+
+COMPOUND_NAME: Nuarimol
 SCANNUMBER: 1883
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5209,72 +5210,72 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
-113.03991   15277.0
-123.02419   689099.0
-123.03554   68936.0
-128.04956   14564.0
-129.01041   14843.0
-133.0451    22041.0
-138.99483   1332636.0
-139.00581   94456.0
-140.02657   19300.0
-146.06032   14189.0
-148.05606   39683.0
-149.01559   14981.0
-155.06064   19858.0
-156.06824   55221.0
-157.07619   36997.0
-164.0265    18608.0
-175.06673   21221.0
-176.05058   19072.0
-177.06996   49682.0
-183.0555    30209.0
-183.06081   88118.0
-184.06332   19768.0
-184.06868   59202.0
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-197.07671   61139.0
-203.0621    35166.0
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-204.08092   49291.0
-205.06487   29754.0
-207.06059   882384.0
-208.0686    634275.0
-209.07669   25592.0
-217.0218    165488.0
-219.03754   41019.0
-222.07198   384808.0
-223.03162   30017.0
-223.0799    43854.0
-224.08748   416242.0
-225.07111   247098.0
-225.09467   22048.0
-231.03761   14704.0
-232.07594   99246.0
-234.07179   197210.0
-235.032     192527.0
-235.05521   28642.0
-235.07939   264307.0
-236.06332   486776.0
-242.08463   14147.0
-243.03766   1030291.0
-250.06654   105369.0
-251.07462   143926.0
-251.0981    73184.0
-252.08234   1413294.0
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-261.08243   111553.0
-262.0907    121243.0
-263.09796   32958.0
-269.04013   16405.0
-270.04846   16960.0
-
+113.03991	15277.0
+123.02419	689099.0
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+128.04956	14564.0
+129.01041	14843.0
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+138.99483	1332636.0
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+196.06854	97299.0
+197.07671	61139.0
+203.0621	35166.0
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+205.06487	29754.0
+207.06059	882384.0
+208.0686	634275.0
+209.07669	25592.0
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+225.09467	22048.0
+231.03761	14704.0
+232.07594	99246.0
+234.07179	197210.0
+235.032	192527.0
+235.05521	28642.0
+235.07939	264307.0
+236.06332	486776.0
+242.08463	14147.0
+243.03766	1030291.0
+250.06654	105369.0
+251.07462	143926.0
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+252.08234	1413294.0
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+261.08243	111553.0
+262.0907	121243.0
+263.09796	32958.0
+269.04013	16405.0
+270.04846	16960.0
+
+COMPOUND_NAME: Paclobutrazol
 SCANNUMBER: 1764
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5285,35 +5286,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-87.0807     394679.0
-89.03882    144548.0
-91.05441    100589.0
-95.04928    72012.0
-102.04659   60868.0
-103.05439   512214.0
-113.0154    191248.0
-115.0543    61507.0
-116.06211   61856.0
-125.01532   6037114.0
-126.01882   85997.0
-127.01254   4019573.0
-129.07021   226797.0
-130.078     602958.0
-137.01562   331896.0
-139.0309    780894.0
-140.99162   137268.0
-141.00285   65567.0
-141.01048   108664.0
-151.03107   202825.0
-165.04663   986782.0
-173.50876   86407.0
-
+87.0807	394679.0
+89.03882	144548.0
+91.05441	100589.0
+95.04928	72012.0
+102.04659	60868.0
+103.05439	512214.0
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+127.01254	4019573.0
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+137.01562	331896.0
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+151.03107	202825.0
+165.04663	986782.0
+173.50876	86407.0
+
+COMPOUND_NAME: Penconazole
 SCANNUMBER: 2459
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5324,18 +5325,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-102.04659   746383.0
-122.99965   1405085.0
-137.01562   2859486.0
-158.97626   62049868.0
-172.99223   3885430.0
-
+102.04659	746383.0
+122.99965	1405085.0
+137.01562	2859486.0
+158.97626	62049868.0
+172.99223	3885430.0
+
+COMPOUND_NAME: Propiconazole
 SCANNUMBER: 3131
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5346,18 +5347,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-122.99965   303053.0
-158.97626   24240670.0
-172.9556    1323126.0
-186.97108   391981.0
-190.96622   431621.0
-
+122.99965	303053.0
+158.97626	24240670.0
+172.9556	1323126.0
+186.97108	391981.0
+190.96622	431621.0
+
+COMPOUND_NAME: Tebuconazole
 SCANNUMBER: 2993
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5368,28 +5369,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-89.03882    78455.0
-103.05439   150981.0
-115.0543    806550.0
-116.06211   1104744.0
-125.01532   7312966.0
-129.07021   192428.0
-130.078     394675.0
-133.06488   89665.0
-137.01562   81241.0
-139.0309    552019.0
-143.06068   143813.0
-144.09352   109186.0
-151.03107   2225088.0
-165.04663   474739.0
-179.0621    93619.0
-
+89.03882	78455.0
+103.05439	150981.0
+115.0543	806550.0
+116.06211	1104744.0
+125.01532	7312966.0
+129.07021	192428.0
+130.078	394675.0
+133.06488	89665.0
+137.01562	81241.0
+139.0309	552019.0
+143.06068	143813.0
+144.09352	109186.0
+151.03107	2225088.0
+165.04663	474739.0
+179.0621	93619.0
+
+COMPOUND_NAME: Tetraconazole
 SCANNUMBER: 1845
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5400,19 +5401,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-115.05463   210733.0
-149.01559   493803.0
-150.02344   1143618.0
-158.97679   15780315.0
-176.96693   301907.0
-184.99236   249943.0
-
+115.05463	210733.0
+149.01559	493803.0
+150.02344	1143618.0
+158.97679	15780315.0
+176.96693	301907.0
+184.99236	249943.0
+
+COMPOUND_NAME: Triflumizole
 SCANNUMBER: 2640
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5423,15 +5424,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-278.05542   29552484.0
-346.09351   955540.0
-
+278.05542	29552484.0
+346.09351	955540.0
+
+COMPOUND_NAME: Triticonazole
 SCANNUMBER: 2549
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5442,72 +5443,72 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
-89.03882    57349.0
-91.05464    43853.0
-95.04953    68354.0
-95.08585    78735.0
-105.04505   52373.0
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-109.06509   75668.0
-109.10148   51915.0
-113.01572   53023.0
-115.05463   68376.0
-123.0806    45319.0
-124.08866   67815.0
-125.0157    4347652.0
-127.01254   310325.0
-128.06239   303332.0
-130.078     46406.0
-138.99483   44710.0
-139.03134   105057.0
-141.0033    76537.0
-141.01048   71845.0
-141.07028   162099.0
-142.07797   64263.0
-145.0649    84426.0
-149.01559   164192.0
-150.97079   108504.0
-151.01263   78052.0
-151.03107   81877.0
-152.0202    168874.0
-152.06247   59642.0
-153.06992   138585.0
-154.07816   168480.0
-155.00728   52088.0
-155.06064   174636.0
-155.07307   63253.0
-155.08603   105852.0
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-160.97346   52002.0
-161.97681   59631.0
-162.0233    93274.0
-162.97058   1449389.0
-163.0309    743940.0
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-165.06996   567265.0
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-167.08606   45824.0
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-175.0313    553302.0
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-178.96568   128779.0
-181.10179   157033.0
-185.07611   76498.0
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-189.04662   686868.0
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-190.04179   48399.0
-191.06258   581232.0
-196.12456   74697.0
-
+89.03882	57349.0
+91.05464	43853.0
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+
+COMPOUND_NAME: Spinetoram L
 SCANNUMBER: 3229
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5518,34 +5519,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
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-87.04429    159491.0
-95.04928    101292.0
-97.06514    990457.0
-98.09655    3217928.0
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+213.09132	89441.0
+
+COMPOUND_NAME: Emamectin benzoate
 SCANNUMBER: 3373
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5556,24 +5557,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-95.04928    292923.0
-98.06031    268499.0
-108.08107   688810.0
-109.10148   229513.0
-114.0916    233366.0
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-173.50876   230972.0
-
+95.04928	292923.0
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+
+COMPOUND_NAME: Fenpropimorph
 SCANNUMBER: 1283
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5584,27 +5585,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
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-98.09655    5764430.0
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-105.0699    3838997.0
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-130.1226    4460902.0
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-
+91.05441	1025363.0
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+304.26379	2555976.0
+
+COMPOUND_NAME: Spirodiclofen
 SCANNUMBER: 4501
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5615,16 +5616,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-313.03357   548684.0
-313.03952   12618725.0
-411.11246   2380661.0
-
+313.03357	548684.0
+313.03952	12618725.0
+411.11246	2380661.0
+
+COMPOUND_NAME: Spinosad
 SCANNUMBER: 2899
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5635,37 +5636,37 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
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-95.08585    281431.0
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-98.09655    11811636.0
-99.04415    1980639.0
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+
+COMPOUND_NAME: Spirotetramat
 SCANNUMBER: 1978
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5676,38 +5677,38 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
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-119.08569   1788706.0
-131.08598   559926.0
-143.08594   1443391.0
-145.06535   755443.0
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-173.06003   2045691.0
-173.09608   1047769.0
-182.10933   614118.0
-183.11732   922964.0
-188.10699   1101991.0
-192.09375   469162.0
-197.13313   1231311.0
-207.11739   667038.0
-216.10236   45921764.0
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+
+COMPOUND_NAME: Spinetoram J
 SCANNUMBER: 2785
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5718,32 +5719,32 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
-87.04429    367892.0
-95.04928    288081.0
-97.06488    2777411.0
-98.09655    8992013.0
-99.04415    801171.0
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-160.13321   524113.0
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+
+COMPOUND_NAME: Hydramethylnon
 SCANNUMBER: 1646
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5754,61 +5755,61 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-86.09703    592073.0
-97.07668    1102254.0
-102.04713   162761.0
-109.07671   152336.0
-111.09241   210434.0
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-153.11414   318101.0
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-183.04219   978938.0
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+
+COMPOUND_NAME: Aminocarb_1
 SCANNUMBER: 742
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5819,18 +5820,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   176701.0
-122.06016   1917070.0
-136.07611   928093.0
-137.08363   8823033.0
-152.10725   186336.0
-
+120.05733	176701.0
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+136.07611	928093.0
+137.08363	8823033.0
+152.10725	186336.0
+
+COMPOUND_NAME: Aminocarb_2
 SCANNUMBER: 1198
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5841,18 +5842,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   247123.0
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-136.07611   1253139.0
-137.08363   12201258.0
-152.10725   242082.0
-
+120.05733	247123.0
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+136.07611	1253139.0
+137.08363	12201258.0
+152.10725	242082.0
+
+COMPOUND_NAME: Propamocarb_1
 SCANNUMBER: 687
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5863,15 +5864,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     201548.0
-102.05516   5038638.0
-
+86.0966	201548.0
+102.05516	5038638.0
+
+COMPOUND_NAME: Propamocarb_2
 SCANNUMBER: 1108
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5882,15 +5883,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     107829.0
-102.05516   2507023.0
-
+86.0966	107829.0
+102.05516	2507023.0
+
+COMPOUND_NAME: Formetanate_1
 SCANNUMBER: 711
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5901,26 +5902,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-93.03365    1796.0
-107.04935   1981.0
-111.04435   82262.0
-118.04142   1927.0
-120.04462   150907.0
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-150.98424   1930.0
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-200.05632   2056.0
-208.52768   2170.0
-
+93.03365	1796.0
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+150.98424	1930.0
+165.1024	143887.0
+173.50876	2616.0
+200.05632	2056.0
+208.52768	2170.0
+
+COMPOUND_NAME: Formetanate_2
 SCANNUMBER: 1161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5931,28 +5932,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.05441    6330.0
-93.03365    27201.0
-107.04935   4024.0
-111.04435   131558.0
-115.05429   3711.0
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-
+91.05441	6330.0
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+145.06488	3067.0
+164.95049	3848.0
+165.1024	263802.0
+
+COMPOUND_NAME: Mexacarbate
 SCANNUMBER: 1328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5963,18 +5964,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-134.07283   2632951.0
-136.07611   26036728.0
-150.092     1572118.0
-151.09932   54847764.0
-166.12282   1541928.0
-
+134.07283	2632951.0
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+150.092	1572118.0
+151.09932	54847764.0
+166.12282	1541928.0
+
+COMPOUND_NAME: Monceren
 SCANNUMBER: 3999
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5985,18 +5986,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-89.03881    550831.0
-94.06543    635265.0
-106.06545   446416.0
-125.01307   512150.0
-125.01532   37442116.0
-
+89.03881	550831.0
+94.06543	635265.0
+106.06545	446416.0
+125.01307	512150.0
+125.01532	37442116.0
+
+COMPOUND_NAME: Desmedipham
 SCANNUMBER: 2271
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -6007,16 +6008,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-136.03947   1773399.0
-154.04993   1002798.0
-182.08162   6480130.0
-
+136.03947	1773399.0
+154.04993	1002798.0
+182.08162	6480130.0
+
+COMPOUND_NAME: Phenmedipham
 SCANNUMBER: 2458
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -6027,12 +6028,11 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-136.03947   2596929.0
-168.06587   7038054.0
-
+136.03947	2596929.0
+168.06587	7038054.0
+
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/harmonized_msp_peakcomments_out.msp
--- a/test-data/convert/harmonized_msp_peakcomments_out.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/convert/harmonized_msp_peakcomments_out.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Acephate
 SCANNUMBER: 1161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,29 +9,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.09368    1128.0
-93.11512    1241.0
-95.10279    1118.0
-101.31465   1152.0
-102.90688   1322.0
-103.98039   1201.0
-112.01607   12289.0
-112.99994   38027.0
-115.00399   1634.0
-124.98121   922.0
-128.97701   9208.0
-132.57193   1350.0
-135.84808   1428.0
-142.99275   16419.0
-147.94205   1750.0
-173.5094    2353.0
-
+90.09368	1128.0
+93.11512	1241.0
+95.10279	1118.0
+101.31465	1152.0
+102.90688	1322.0
+103.98039	1201.0
+112.01607	12289.0
+112.99994	38027.0
+115.00399	1634.0
+124.98121	922.0
+128.97701	9208.0
+132.57193	1350.0
+135.84808	1428.0
+142.99275	16419.0
+147.94205	1750.0
+173.5094	2353.0
+
+COMPOUND_NAME: Carbaryl
 SCANNUMBER: 2257
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -41,14 +42,14 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-145.06491   1326147.0   "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
-
+145.06491	1326147.0	"Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Dicrotophos
 SCANNUMBER: 1516
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -59,18 +60,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-112.074     102027.0
-112.07591   9070987.0   "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
-127.01563   3230337.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
-193.02605   7897744.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
-238.08437   2973124.0   "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
-
+112.074	102027.0
+112.07591	9070987.0	"Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True"
+127.01563	3230337.0	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+193.02605	7897744.0	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+238.08437	2973124.0	"Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
+
+COMPOUND_NAME: Dimethoate
 SCANNUMBER: 1865
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -81,21 +82,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-88.0219     548446.0    "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
-124.98233   183861.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
-142.99275   722053.0    "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
-156.95422   80792.0     "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
-170.97      1426256.0   "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
-197.98123   240915.0    "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
-198.96501   5415933.0   "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
-230.00722   497851.0    "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
-
+88.0219	548446.0	"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
+124.98233	183861.0	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+142.99275	722053.0	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+156.95422	80792.0	"Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True"
+170.97	1426256.0	"Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True"
+197.98123	240915.0	"Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True"
+198.96501	5415933.0	"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
+230.00722	497851.0	"Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Dimethomorph
 SCANNUMBER: 3852
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -106,35 +107,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-114.05532   468862.0    "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
-125.01571   886745.0    "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-138.99484   4138370.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
-155.0705    425164.0    "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
-165.05519   15513399.0  "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
-165.06543   350695.0
-195.08057   386226.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
-215.0262    490061.0    "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
-223.07544   702025.0    "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
-227.02576   230514.0    "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
-229.04225   216308.0    "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
-235.07555   241142.0    "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
-238.09914   1323577.0   "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
-242.04929   2449236.0
-243.02142   891584.0    "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
-257.03726   578874.0    "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
-258.04443   3232295.0
-266.0943    358273.0    "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
-270.04492   608851.0
-273.06772   3866006.0   "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
-286.03912   483547.0
-301.06311   4060551.0   "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
-
+114.05532	468862.0	"Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
+125.01571	886745.0	"Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99484	4138370.0	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+155.0705	425164.0	"Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
+165.05519	15513399.0	"Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
+165.06543	350695.0
+195.08057	386226.0	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+215.0262	490061.0	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07544	702025.0	"Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False"
+227.02576	230514.0	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04225	216308.0	"Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True"
+235.07555	241142.0	"Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False"
+238.09914	1323577.0	"Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True"
+242.04929	2449236.0
+243.02142	891584.0	"Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
+257.03726	578874.0	"Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True"
+258.04443	3232295.0
+266.0943	358273.0	"Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False"
+270.04492	608851.0
+273.06772	3866006.0	"Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True"
+286.03912	483547.0
+301.06311	4060551.0	"Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
+
+COMPOUND_NAME: Methamidophos
 SCANNUMBER: 1009
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -145,17 +146,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-98.00042    37721.0
-109.98272   71172.0     "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
-112.01607   2867923.0
-127.99321   75837.0     "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
-
+98.00042	37721.0
+109.98272	71172.0	"Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True"
+112.01607	2867923.0
+127.99321	75837.0	"Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Mevinphos
 SCANNUMBER: 1924
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -166,17 +167,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-99.04416    295529.0    "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
-127.01563   1960973.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
-193.02605   1150190.0   "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
-225.05209   101872.0    "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
-
+99.04416	295529.0	"Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True"
+127.01563	1960973.0	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True"
+193.02605	1150190.0	"Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True"
+225.05209	101872.0	"Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
+
+COMPOUND_NAME: Omethoate
 SCANNUMBER: 1246
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -187,18 +188,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-104.01654   86844.0     "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
-124.98233   194375.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
-127.01563   4696021.0   "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
-128.97701   47970.0     "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
-142.99275   4310988.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
-
+104.01654	86844.0	"Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True"
+124.98233	194375.0	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+127.01563	4696021.0	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+128.97701	47970.0	"Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True"
+142.99275	4310988.0	"Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Temephos
 SCANNUMBER: 5447
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -209,57 +210,57 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
-124.98233   218400.0    "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
-125.00596   124192.0    "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
-127.01563   590561.0    "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
-139.02167   79978.0     "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
-139.05467   105470.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
-140.95975   428071.0    "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
-142.99275   7482486.0   "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
-154.99849   619650.0    "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
-157.00861   365474.0    "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
-171.02641   502869.0    "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
-172.03448   151150.0
-183.02695   176056.0    "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
-184.03453   206568.0
-187.02121   240339.0    "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
-199.02151   245544.0    "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
-200.02902   385101.0
-201.03729   198527.0    "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
-211.03268   88063.0     "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
-215.01689   538632.0    "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
-217.03214   259530.0    "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
-218.98798   87371.0     "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
-219.02972   94609.0     "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
-230.99336   108101.0    "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
-232.03233   244260.0
-233.00958   88058.0     "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
-247.02538   224924.0    "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
-248.03291   127038.0
-261.98486   132283.0
-262.99268   185876.0    "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
-264.00052   186556.0
-278.98856   208891.0    "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
-293.00336   81563.0     "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
-293.99384   84250.0
-294.96494   87413.0     "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
-296.99844   481380.0    "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
-298.0065    151600.0
-311.01453   119733.0    "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
-313.01282   181581.0    "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
-327.99893   299098.0
-341.00787   2218540.0   "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
-342.01566   293721.0
-356.03104   227870.0
-357.03922   75786.0     "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
-387.9765    125383.0
-
+124.98233	218400.0	"Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True"
+125.00596	124192.0	"Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True"
+127.01563	590561.0	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+139.02167	79978.0	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05467	105470.0	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.95975	428071.0	"Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
+142.99275	7482486.0	"Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+154.99849	619650.0	"Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
+157.00861	365474.0	"Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
+171.02641	502869.0	"Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
+172.03448	151150.0
+183.02695	176056.0	"Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True"
+184.03453	206568.0
+187.02121	240339.0	"Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
+199.02151	245544.0	"Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True"
+200.02902	385101.0
+201.03729	198527.0	"Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True"
+211.03268	88063.0	"Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
+215.01689	538632.0	"Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True"
+217.03214	259530.0	"Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True"
+218.98798	87371.0	"Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
+219.02972	94609.0	"Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
+230.99336	108101.0	"Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
+232.03233	244260.0
+233.00958	88058.0	"Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
+247.02538	224924.0	"Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
+248.03291	127038.0
+261.98486	132283.0
+262.99268	185876.0	"Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
+264.00052	186556.0
+278.98856	208891.0	"Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
+293.00336	81563.0	"Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
+293.99384	84250.0
+294.96494	87413.0	"Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
+296.99844	481380.0	"Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
+298.0065	151600.0
+311.01453	119733.0	"Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
+313.01282	181581.0	"Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True"
+327.99893	299098.0
+341.00787	2218540.0	"Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True"
+342.01566	293721.0
+356.03104	227870.0
+357.03922	75786.0	"Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
+387.9765	125383.0
+
+COMPOUND_NAME: Trichlorfon
 SCANNUMBER: 1625
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -270,17 +271,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-93.01007    104589.0
-97.00512    72293.0     "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
-112.99994   32292.0     "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
-127.01563   3150219.0   "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
-
+93.01007	104589.0
+97.00512	72293.0	"Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True"
+112.99994	32292.0	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+127.01563	3150219.0	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
+
+COMPOUND_NAME: Vamidothion
 SCANNUMBER: 2002
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -291,16 +292,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-118.03215   464396.0    "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
-146.06366   10321336.0  "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
-288.04907   1456244.0   "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
-
+118.03215	464396.0	"Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True"
+146.06366	10321336.0	"Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True"
+288.04907	1456244.0	"Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Aldicarb sulfone
 SCANNUMBER: 1209
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -311,22 +312,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
-106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
-120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
-148.03964   11931.0
-148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
-166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
-
+86.06018	763151.0	"Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
+106.03234	330646.0	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782	16624.0	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964	11931.0
+148.04301	1170924.0	"Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
+166.05334	738329.0	"Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0	"Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Benfuracarb
 SCANNUMBER: 4766
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -337,35 +338,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-90.03748    30498.0     "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
-102.00096   69259.0     "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
-109.02874   31641.0     "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
-111.08049   29319.0     "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
-112.07591   44046.0     "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
-115.05431   43630.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.07085   30236.0     "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
-125.00558   53990.0     "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
-133.0649    58728.0     "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
-137.05998   23811.0     "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
-143.04921   51685.0     "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
-144.05734   107852.0
-149.04198   61180.0     "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
-153.0369    175741.0    "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
-158.11797   70456.0     "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
-161.06012   99721.0     "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
-162.0676    971826.0    "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
-167.01654   45521.0     "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
-167.05246   131346.0    "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
-171.0114    23364.0     "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
-177.03709   172641.0    "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
-195.04765   2265269.0   "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
-
+90.03748	30498.0	"Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True"
+102.00096	69259.0	"Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
+109.02874	31641.0	"Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
+111.08049	29319.0	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+112.07591	44046.0	"Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True"
+115.05431	43630.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.07085	30236.0	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True"
+125.00558	53990.0	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+133.0649	58728.0	"Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
+137.05998	23811.0	"Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
+143.04921	51685.0	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+144.05734	107852.0
+149.04198	61180.0	"Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
+153.0369	175741.0	"Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
+158.11797	70456.0	"Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+161.06012	99721.0	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676	971826.0	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
+167.01654	45521.0	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05246	131346.0	"Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
+171.0114	23364.0	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709	172641.0	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+195.04765	2265269.0	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+COMPOUND_NAME: Butoxycarboxim
 SCANNUMBER: 1209
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -376,22 +377,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0    "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
-106.03234   330646.0    "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
-120.04782   16624.0     "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
-148.03964   11931.0
-148.04301   1170924.0   "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
-166.05334   738329.0    "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0     "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
-
+86.06018	763151.0	"Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True"
+106.03234	330646.0	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782	16624.0	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964	11931.0
+148.04301	1170924.0	"Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True"
+166.05334	738329.0	"Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True"
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0	"Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Furathiocarb
 SCANNUMBER: 4928
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -402,62 +403,62 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
-87.02665    170322.0    "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
-90.03748    426298.0    "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
-91.05442    232061.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-95.04954    175219.0    "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-97.01102    504855.0    "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
-105.0702    848188.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-107.04936   404555.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
-107.08593   329012.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
-109.02874   370826.0    "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
-109.0651    289619.0    "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
-111.0808    200502.0    "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
-115.05464   651489.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.06246   367386.0    "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
-117.07032   300497.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
-118.07793   135317.0
-121.06524   216247.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
-122.03665   593314.0    "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
-123.04434   862460.0    "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
-125.00596   4842440.0   "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
-131.04935   572523.0    "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
-133.0649    1461373.0   "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
-134.01871   277355.0
-134.07285   254631.0    "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
-135.08093   991426.0    "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
-137.05998   186090.0    "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
-139.02167   356706.0    "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
-139.05775   475631.0    "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
-143.04967   427124.0    "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
-144.05734   1163702.0
-145.0649    273080.0    "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
-146.07314   822073.0    "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
-147.04451   460929.0    "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
-147.08089   234097.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
-149.00584   154496.0    "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
-149.04247   1446405.0   "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
-149.06004   3536863.0   "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
-153.00082   192002.0    "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
-153.0374    1282857.0   "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
-161.06012   1492726.0   "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
-162.0676    9461931.0   "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
-163.07562   216378.0    "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
-164.08348   6924294.0   "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
-165.09103   228313.0    "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
-167.01654   354658.0    "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
-167.05304   10929155.0  "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
-171.0114    128914.0    "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
-177.03709   3978125.0   "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
-180.02414   213051.0
-195.04765   11849349.0  "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
-
+87.02665	170322.0	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
+90.03748	426298.0	"Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
+91.05442	232061.0	"Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04954	175219.0	"Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+97.01102	504855.0	"Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
+105.0702	848188.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936	404555.0	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True"
+107.08593	329012.0	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+109.02874	370826.0	"Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True"
+109.0651	289619.0	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
+111.0808	200502.0	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+115.05464	651489.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06246	367386.0	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.07032	300497.0	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07793	135317.0
+121.06524	216247.0	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.03665	593314.0	"Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False"
+123.04434	862460.0	"Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True"
+125.00596	4842440.0	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+131.04935	572523.0	"Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True"
+133.0649	1461373.0	"Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True"
+134.01871	277355.0
+134.07285	254631.0	"Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False"
+135.08093	991426.0	"Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True"
+137.05998	186090.0	"Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True"
+139.02167	356706.0	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05775	475631.0	"Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
+143.04967	427124.0	"Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
+144.05734	1163702.0
+145.0649	273080.0	"Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True"
+146.07314	822073.0	"Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.04451	460929.0	"Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True"
+147.08089	234097.0	"Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+149.00584	154496.0	"Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
+149.04247	1446405.0	"Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
+149.06004	3536863.0	"Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True"
+153.00082	192002.0	"Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
+153.0374	1282857.0	"Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
+161.06012	1492726.0	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676	9461931.0	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07562	216378.0	"Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True"
+164.08348	6924294.0	"Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False"
+165.09103	228313.0	"Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True"
+167.01654	354658.0	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05304	10929155.0	"Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
+171.0114	128914.0	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709	3978125.0	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+180.02414	213051.0
+195.04765	11849349.0	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+COMPOUND_NAME: Methabenzthiazuron
 SCANNUMBER: 3333
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -468,21 +469,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     456372.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-109.01102   367319.0    "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
-123.01394   375280.0
-124.02193   2568680.0   "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
-132.06825   123566.0
-150.02492   9399192.0
-163.03316   152108.0    "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
-165.04836   9598566.0   "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
-
+92.0498	456372.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+109.01102	367319.0	"Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+123.01394	375280.0
+124.02193	2568680.0	"Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True"
+132.06825	123566.0
+150.02492	9399192.0
+163.03316	152108.0	"Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True"
+165.04836	9598566.0	"Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Tebuthiuron
 SCANNUMBER: 1984
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -493,22 +494,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-88.0219     230604.0    "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
-89.01719    2030070.0   "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
-101.04233   435137.0    "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
-116.0279    20609154.0  "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
-141.04826   319289.0    "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
-142.04346   1851694.0   "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
-156.05936   1133851.0   "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
-157.06721   6762498.0
-172.09081   12592908.0  "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
-
+88.0219	230604.0	"Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True"
+89.01719	2030070.0	"Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True"
+101.04233	435137.0	"Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True"
+116.0279	20609154.0	"Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True"
+141.04826	319289.0	"Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True"
+142.04346	1851694.0	"Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True"
+156.05936	1133851.0	"Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True"
+157.06721	6762498.0
+172.09081	12592908.0	"Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Thidiazuron
 SCANNUMBER: 2185
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -519,20 +520,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.04957    154355.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-94.0652     188105.0
-95.04929    172328.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-102.0123    2547264.0   "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
-105.04477   127605.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-120.04464   76344.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-127.99126   615346.0    "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
-
+92.04957	154355.0	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+94.0652	188105.0
+95.04929	172328.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.0123	2547264.0	"Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True"
+105.04477	127605.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	76344.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+127.99126	615346.0	"Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
+
+COMPOUND_NAME: Ethiofencarb
 SCANNUMBER: 2307
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -543,19 +544,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    42106.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-105.04477   32913.0
-107.04936   243964.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
-120.08101   4266.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
-134.0966    5759.0      "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
-147.93529   2678.0
-
+95.04929	42106.0	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+105.04477	32913.0
+107.04936	243964.0	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True"
+120.08101	4266.0	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+134.0966	5759.0	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+147.93529	2678.0
+
+COMPOUND_NAME: Methiocarb
 SCANNUMBER: 2724
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -566,17 +567,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-121.06488   799606.0    "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
-122.07284   96691.0     "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
-169.06853   4882474.0   "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
-226.08951   145633.0    "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
-
+121.06488	799606.0	"Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+122.07284	96691.0	"Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False"
+169.06853	4882474.0	"Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True"
+226.08951	145633.0	"Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Carbofuran
 SCANNUMBER: 1753
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -587,23 +588,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05442    804154.0    "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-95.04929    737907.0    "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-105.03379   225770.0    "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
-105.04506   153330.0
-111.04436   105844.0    "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
-119.04944   164758.0    "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
-119.0857    227890.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-123.04434   10121862.0  "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
-137.05997   448261.0    "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
-147.08089   104307.0    "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
-
+91.05442	804154.0	"Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04929	737907.0	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+105.03379	225770.0	"Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True"
+105.04506	153330.0
+111.04436	105844.0	"Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
+119.04944	164758.0	"Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True"
+119.0857	227890.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.04434	10121862.0	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True"
+137.05997	448261.0	"Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
+147.08089	104307.0	"Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Chloroxuron
 SCANNUMBER: 4866
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -614,47 +615,47 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-94.04169    27706.0     "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
-98.99973    58512.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-106.06546   243512.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-118.06519   562204.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-119.07315   45536.0     "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
-120.081     78773.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
-126.99488   83528.0     "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
-128.06239   310868.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.01042   87060.0     "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
-139.00583   288886.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-145.0649    99810.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
-146.06033   24021.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
-147.06796   35662.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
-149.01559   36207.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
-152.00261   21619.0
-154.06534   101982.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
-155.06065   198243.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-155.07309   108829.0    "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
-163.03091   1196885.0   "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
-163.08679   138657.0    "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
-164.09476   19883.0
-168.05711   61850.0
-173.50755   33783.0
-175.03131   42262.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
-182.05989   34322.0     "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
-183.06813   160230.0    "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
-190.04181   279261.0    "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
-191.02574   49125.0     "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
-211.06313   28451.0     "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
-218.03699   1977628.0   "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
-219.04449   20961.0     "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
-233.15379   75598.0
-246.03224   40845.0     "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
-249.18484   96150.0
-
+94.04169	27706.0	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+98.99973	58512.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+106.06546	243512.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+118.06519	562204.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.07315	45536.0	"Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
+120.081	78773.0	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+126.99488	83528.0	"Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
+128.06239	310868.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.01042	87060.0	"Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
+139.00583	288886.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.0649	99810.0	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033	24021.0	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+147.06796	35662.0	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+149.01559	36207.0	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+152.00261	21619.0
+154.06534	101982.0	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	198243.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07309	108829.0	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+163.03091	1196885.0	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+163.08679	138657.0	"Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True"
+164.09476	19883.0
+168.05711	61850.0
+173.50755	33783.0
+175.03131	42262.0	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+182.05989	34322.0	"Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True"
+183.06813	160230.0	"Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False"
+190.04181	279261.0	"Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
+191.02574	49125.0	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+211.06313	28451.0	"Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False"
+218.03699	1977628.0	"Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True"
+219.04449	20961.0	"Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False"
+233.15379	75598.0
+246.03224	40845.0	"Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
+249.18484	96150.0
+
+COMPOUND_NAME: Chlortoluron
 SCANNUMBER: 2586
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -665,27 +666,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-89.03883    57032.0     "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-95.04929    125786.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-96.04461    17062.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
-98.99973    31149.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-104.04956   355337.0    "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
-105.04477   72262.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-105.05748   49060.0     "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
-113.01541   282031.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-125.01533   380427.0    "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
-132.04463   44913.0     "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
-133.05254   86668.0     "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
-140.02612   1662428.0   "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
-153.02165   91587.0     "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
-168.02145   83345.0     "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
-
+89.03883	57032.0	"Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+95.04929	125786.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461	17062.0	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+98.99973	31149.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+104.04956	355337.0	"Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04477	72262.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.05748	49060.0	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False"
+113.01541	282031.0	"Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+125.01533	380427.0	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
+132.04463	44913.0	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+133.05254	86668.0	"Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False"
+140.02612	1662428.0	"Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True"
+153.02165	91587.0	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+168.02145	83345.0	"Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Cycluron
 SCANNUMBER: 2273
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -696,17 +697,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.07108    1303776.0   "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
-111.11694   18709.0     "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
-147.92079   14411.0
-147.93768   15209.0
-
+89.07108	1303776.0	"Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True"
+111.11694	18709.0	"Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
+147.92079	14411.0
+147.93768	15209.0
+
+COMPOUND_NAME: Diethofencarb
 SCANNUMBER: 3582
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -717,20 +718,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-152.07103   98482.0     "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
-180.06563   117586.0    "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
-180.10194   441784.0    "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
-198.0762    507187.0    "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
-208.09682   172166.0    "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
-226.10776   6612320.0   "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
-268.15411   115526.0    "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
-
+152.07103	98482.0	"Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True"
+180.06563	117586.0	"Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True"
+180.10194	441784.0	"Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True"
+198.0762	507187.0	"Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True"
+208.09682	172166.0	"Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True"
+226.10776	6612320.0	"Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True"
+268.15411	115526.0	"Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Diflubenzuron
 SCANNUMBER: 5619
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -741,16 +742,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-141.01498   340685.0    "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
-158.04167   9035608.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
-311.03952   2283440.0   "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
-
+141.01498	340685.0	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
+158.04167	9035608.0	"Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
+311.03952	2283440.0	"Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Diuron
 SCANNUMBER: 3192
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -761,21 +762,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-123.99487   30141.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
-125.00295   82231.0     "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
-132.96072   233186.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
-151.03258   25890.0
-152.99777   66942.0
-159.97182   940217.0    "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
-172.96721   73012.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
-187.96654   38425.0     "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
-
+123.99487	30141.0	"Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00295	82231.0	"Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+132.96072	233186.0	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+151.03258	25890.0
+152.99777	66942.0
+159.97182	940217.0	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+172.96721	73012.0	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+187.96654	38425.0	"Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Dioxacarb
 SCANNUMBER: 1320
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -786,19 +787,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    26554.0     "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-123.04434   805609.0    "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
-162.05486   264649.0    "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
-167.07042   1519113.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
-208.95668   21966.0
-224.12801   18664.0
-
+95.04929	26554.0	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+123.04434	805609.0	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True"
+162.05486	264649.0	"Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
+167.07042	1519113.0	"Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
+208.95668	21966.0
+224.12801	18664.0
+
+COMPOUND_NAME: Bendiocarb
 SCANNUMBER: 1667
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -809,17 +810,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-109.02843   576717.0    "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
-167.07042   2075283.0   "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
-224.092     50305.0     "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
-224.12801   22894.0
-
+109.02843	576717.0	"Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True"
+167.07042	2075283.0	"Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True"
+224.092	50305.0	"Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
+224.12801	22894.0
+
+COMPOUND_NAME: Fenobucarb
 SCANNUMBER: 2735
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -830,18 +831,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-95.04929    2304002.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-151.1118    339052.0    "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
-152.07103   1283617.0   "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
-208.13309   261671.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
-208.15242   67196.0
-
+95.04929	2304002.0	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+151.1118	339052.0	"Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True"
+152.07103	1283617.0	"Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
+208.13309	261671.0	"Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
+208.15242	67196.0
+
+COMPOUND_NAME: Flufenoxuron
 SCANNUMBER: 7794
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -852,22 +853,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-140.03102   198040.0    "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
-141.01498   8731300.0   "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
-141.02489   125031.0
-158.04167   5469943.0   "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
-306.03055   226666.0    "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
-326.76685   460767.0
-328.76389   301405.0
-407.68225   401379.0
-409.68002   103253.0
-
+140.03102	198040.0	"Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True"
+141.01498	8731300.0	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
+141.02489	125031.0
+158.04167	5469943.0	"Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True"
+306.03055	226666.0	"Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
+326.76685	460767.0
+328.76389	301405.0
+407.68225	401379.0
+409.68002	103253.0
+
+COMPOUND_NAME: Fluometuron
 SCANNUMBER: 1879
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -878,27 +879,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-133.02617   72647.0     "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
-140.03056   412576.0    "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
-141.02579   30382.0     "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
-145.02599   1001995.0   "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
-148.03093   43335.0
-160.03375   16242.0
-160.037     1435798.0   "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
-163.0365    19807.0     "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
-168.02554   576288.0    "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
-173.03194   272722.0    "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
-173.50755   34131.0
-178.04784   113811.0    "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
-188.03226   109696.0    "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
-192.06305   82452.0     "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
-
+133.02617	72647.0	"Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
+140.03056	412576.0	"Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True"
+141.02579	30382.0	"Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
+145.02599	1001995.0	"Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+148.03093	43335.0
+160.03375	16242.0
+160.037	1435798.0	"Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True"
+163.0365	19807.0	"Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
+168.02554	576288.0	"Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True"
+173.03194	272722.0	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+173.50755	34131.0
+178.04784	113811.0	"Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
+188.03226	109696.0	"Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True"
+192.06305	82452.0	"Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
+
+COMPOUND_NAME: Forchlorfenuron
 SCANNUMBER: 3521
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -909,19 +910,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.04498    1144138.0   "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
-94.06544    222850.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
-111.05567   15214406.0  "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
-129.02182   20609304.0  "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
-137.03458   1954463.0
-155.00107   2962225.0   "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
-
+93.04498	1144138.0	"Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True"
+94.06544	222850.0	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+111.05567	15214406.0	"Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
+129.02182	20609304.0	"Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True"
+137.03458	1954463.0
+155.00107	2962225.0	"Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
+
+COMPOUND_NAME: 3-Hydroxycarbofuran
 SCANNUMBER: 1109
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -932,20 +933,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-135.08051   61121.0     "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
-163.07562   1270756.0   "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
-181.08611   3459316.0   "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
-207.06541   67306.0     "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
-208.95668   38515.0
-220.09669   446913.0    "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
-238.10802   398788.0    "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
-
+135.08051	61121.0	"Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+163.07562	1270756.0	"Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+181.08611	3459316.0	"Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True"
+207.06541	67306.0	"Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
+208.95668	38515.0
+220.09669	446913.0	"Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True"
+238.10802	398788.0	"Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Indoxacarb
 SCANNUMBER: 7519
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -956,51 +957,51 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
-104.04956   303700.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
-127.04175   99545.0     "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
-128.06201   117126.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-132.04463   290691.0    "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
-134.0237    264912.0    "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
-137.0152    94534.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-142.06526   75186.0     "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
-149.01559   214826.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
-150.0106    1405054.0   "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
-155.06065   232073.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-160.05058   254333.0    "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
-162.01057   1521152.0   "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
-163.01862   86648.0     "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
-163.03091   132653.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
-164.02652   208730.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
-165.03412   90438.0     "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
-167.0258    357529.0    "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
-168.02145   1690027.0   "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
-174.99464   101678.0    "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
-177.01054   92638.0     "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
-177.03394   231314.0    "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
-179.02611   358184.0    "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
-180.02089   413839.0    "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
-182.03682   119810.0    "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
-189.02151   643960.0    "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
-190.00526   1446936.0   "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
-190.04744   486518.0    "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
-194.03688   93119.0     "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
-195.02061   551503.0    "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
-203.01863   7362278.0   "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
-204.00897   308332.0    "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
-207.02065   269934.0    "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
-208.01628   221573.0    "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
-215.04312   81774.0     "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
-217.01668   489943.0    "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
-218.04218   536326.0    "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
-219.03232   457473.0    "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
-223.01553   87858.0     "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
-
+104.04956	303700.0	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+127.04175	99545.0	"Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
+128.06201	117126.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+132.04463	290691.0	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
+134.0237	264912.0	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+137.0152	94534.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+142.06526	75186.0	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+149.01559	214826.0	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.0106	1405054.0	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+155.06065	232073.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+160.05058	254333.0	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
+162.01057	1521152.0	"Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True"
+163.01862	86648.0	"Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False"
+163.03091	132653.0	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+164.02652	208730.0	"Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True"
+165.03412	90438.0	"Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False"
+167.0258	357529.0	"Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True"
+168.02145	1690027.0	"Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
+174.99464	101678.0	"Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True"
+177.01054	92638.0	"Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True"
+177.03394	231314.0	"Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
+179.02611	358184.0	"Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True"
+180.02089	413839.0	"Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True"
+182.03682	119810.0	"Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True"
+189.02151	643960.0	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+190.00526	1446936.0	"Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True"
+190.04744	486518.0	"Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
+194.03688	93119.0	"Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True"
+195.02061	551503.0	"Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True"
+203.01863	7362278.0	"Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False"
+204.00897	308332.0	"Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False"
+207.02065	269934.0	"Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True"
+208.01628	221573.0	"Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True"
+215.04312	81774.0	"Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
+217.01668	489943.0	"Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
+218.04218	536326.0	"Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True"
+219.03232	457473.0	"Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
+223.01553	87858.0	"Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Iprovalicarb
 SCANNUMBER: 3798
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1011,22 +1012,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-116.07085   2061421.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
-117.10262   213026.0    "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
-119.0857    8088768.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
-144.06569   976637.0    "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
-158.11795   349762.0    "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
-161.09248   110448.0    "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
-186.11298   1809182.0   "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
-203.13902   3619220.0   "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
-321.21719   658523.0    "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
-
+116.07085	2061421.0	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.10262	213026.0	"Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True"
+119.0857	8088768.0	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+144.06569	976637.0	"Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True"
+158.11795	349762.0	"Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+161.09248	110448.0	"Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True"
+186.11298	1809182.0	"Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
+203.13902	3619220.0	"Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True"
+321.21719	658523.0	"Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Isoproturon
 SCANNUMBER: 2221
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1037,40 +1038,40 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
-91.05442    804905.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-92.04957    254047.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     33128.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-93.07003    116103.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
-94.06519    63492.0
-95.04929    164116.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-103.05439   51947.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
-104.0621    43995.0     "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
-105.04477   78368.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-105.06991   101627.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
-106.06517   86652.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-107.08415   19657.0
-107.08563   575392.0    "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
-108.08108   26529.0     "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
-109.0651    34575.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
-115.05431   109513.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-117.06998   312366.0    "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
-118.06519   123299.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
-119.0606    36796.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
-119.07315   606574.0    "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
-120.04464   242145.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-132.08089   72884.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-134.0966    1730390.0   "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
-137.09615   58215.0     "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
-147.0919    129941.0    "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
-162.09142   42617.0     "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
-165.10242   74899.0     "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
-
+91.05442	804905.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04957	254047.0	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	33128.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+93.07003	116103.0	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519	63492.0
+95.04929	164116.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439	51947.0	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.0621	43995.0	"Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.04477	78368.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.06991	101627.0	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
+106.06517	86652.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.08415	19657.0
+107.08563	575392.0	"Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True"
+108.08108	26529.0	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	34575.0	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05431	109513.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06998	312366.0	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519	123299.0	"Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True"
+119.0606	36796.0	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+119.07315	606574.0	"Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False"
+120.04464	242145.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+132.08089	72884.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+134.0966	1730390.0	"Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True"
+137.09615	58215.0	"Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
+147.0919	129941.0	"Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
+162.09142	42617.0	"Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True"
+165.10242	74899.0	"Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Linuron
 SCANNUMBER: 3991
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1081,30 +1082,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-123.99524   160993.0    "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
-125.00295   934482.0    "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
-126.01085   53171.0     "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
-127.0187    34132.0     "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
-132.96072   2098030.0   "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
-133.96875   42332.0
-142.00574   58394.0     "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
-153.02165   907640.0    "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
-154.02942   31975.0
-159.97182   1453641.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
-160.97951   1564652.0   "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
-165.02161   76894.0     "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
-167.0009    34764.0     "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
-173.98759   32777.0     "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
-181.0168    457538.0    "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
-182.02429   570846.0
-216.99352   182540.0    "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
-
+123.99524	160993.0	"Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00295	934482.0	"Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+126.01085	53171.0	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.0187	34132.0	"Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+132.96072	2098030.0	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96875	42332.0
+142.00574	58394.0	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
+153.02165	907640.0	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+154.02942	31975.0
+159.97182	1453641.0	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.97951	1564652.0	"Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
+165.02161	76894.0	"Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True"
+167.0009	34764.0	"Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
+173.98759	32777.0	"Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True"
+181.0168	457538.0	"Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True"
+182.02429	570846.0
+216.99352	182540.0	"Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Metobromuron
 SCANNUMBER: 2948
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1115,28 +1116,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-90.03403    60649.0     "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
-91.04183    2389714.0   "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
-92.04957    214805.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     47461.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-110.06014   105724.0    "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
-119.0606    1438162.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
-120.06829   52547.0
-131.06062   84354.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
-142.94916   1281698.0   "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
-147.05553   745419.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
-148.06332   717928.0
-169.95995   3654354.0   "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
-170.96819   2866842.0
-183.97557   70285.0     "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
-226.98169   352678.0    "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
-
+90.03403	60649.0	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04183	2389714.0	"Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04957	214805.0	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	47461.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+110.06014	105724.0	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+119.0606	1438162.0	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829	52547.0
+131.06062	84354.0	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+142.94916	1281698.0	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+147.05553	745419.0	"Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
+148.06332	717928.0
+169.95995	3654354.0	"Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True"
+170.96819	2866842.0
+183.97557	70285.0	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
+226.98169	352678.0	"Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Monolinuron
 SCANNUMBER: 2345
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1147,29 +1148,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.03403    245033.0    "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
-91.04183    266487.0    "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
-92.0498     149734.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     65470.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-98.99973    5081895.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-100.00744   171810.0
-119.0606    1725493.0   "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
-120.06829   76212.0
-126.01085   4292995.0   "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
-127.01831   4179362.0   "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
-131.06062   91755.0     "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
-140.02657   95768.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
-141.02174   52283.0     "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
-147.05553   873918.0    "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
-148.06332   1071865.0
-183.03224   448058.0    "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
-
+90.03403	245033.0	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04183	266487.0	"Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.0498	149734.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	65470.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+98.99973	5081895.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.00744	171810.0
+119.0606	1725493.0	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829	76212.0
+126.01085	4292995.0	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01831	4179362.0	"Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+131.06062	91755.0	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+140.02657	95768.0	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+141.02174	52283.0	"Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
+147.05553	873918.0	"Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True"
+148.06332	1071865.0
+183.03224	448058.0	"Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenoxycarb
 SCANNUMBER: 6056
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1180,17 +1181,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-88.03963    3398675.0   "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
-116.07085   7870537.0   "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
-256.09756   3714539.0   "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
-302.13986   4154405.0   "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
-
+88.03963	3398675.0	"Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True"
+116.07085	7870537.0	"Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True"
+256.09756	3714539.0	"Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True"
+302.13986	4154405.0	"Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenuron
 SCANNUMBER: 1173
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1201,21 +1202,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-90.94795    13666.0
-92.04957    465012.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     10288.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-95.0478     10698.0
-95.04929    620773.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-104.96333   7099.0
-105.04477   391134.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-120.04464   89335.0     "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-
+90.94795	13666.0
+92.04957	465012.0	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	10288.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.0478	10698.0
+95.04929	620773.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+104.96333	7099.0
+105.04477	391134.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	89335.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Isoprocarb
 SCANNUMBER: 2001
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1226,17 +1227,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-95.04929    1741248.0   "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-137.09615   1255669.0   "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
-152.07103   658146.0    "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
-194.11743   393850.0    "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
-
+95.04929	1741248.0	"Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+137.09615	1255669.0	"Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True"
+152.07103	658146.0	"Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True"
+194.11743	393850.0	"Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Pyraclostrobin
 SCANNUMBER: 8910
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1247,24 +1248,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-162.0554    983545.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
-163.06332   1950324.0   "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
-164.07108   4818863.0   "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
-194.08186   23217608.0  "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
-296.05423   282175.0
-296.05969   5986147.0   "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
-324.05402   1024635.0   "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
-356.07611   701579.0
-356.08151   2958382.0   "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
-357.08807   317478.0
-388.10776   6476718.0   "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
-
+162.0554	983545.0	"Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True"
+163.06332	1950324.0	"Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False"
+164.07108	4818863.0	"Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True"
+194.08186	23217608.0	"Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True"
+296.05423	282175.0
+296.05969	5986147.0	"Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True"
+324.05402	1024635.0	"Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True"
+356.07611	701579.0
+356.08151	2958382.0	"Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
+357.08807	317478.0
+388.10776	6476718.0	"Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Siduron_1
 SCANNUMBER: 3358
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1275,21 +1276,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     933541.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     170423.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-94.06544    14211722.0  "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
-95.04929    2073643.0   "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-97.10134    599721.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
-105.04506   1075144.0   "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-120.04464   1602718.0   "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-137.07117   1760320.0   "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
-
+92.0498	933541.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	170423.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06544	14211722.0	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04929	2073643.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134	599721.0	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04506	1075144.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	1602718.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+137.07117	1760320.0	"Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Siduron_2
 SCANNUMBER: 3451
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1300,21 +1301,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04957    227079.0    "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     48287.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-94.06519    3308508.0
-95.04929    491391.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-97.10134    147324.0    "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
-105.04477   331107.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-120.04464   414038.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-137.07117   494688.0    "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
-
+92.04957	227079.0	"Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	48287.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06519	3308508.0
+95.04929	491391.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134	147324.0	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04477	331107.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	414038.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+137.07117	494688.0	"Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Thiobencarb
 SCANNUMBER: 6489
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1325,16 +1326,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-89.03883    1114558.0   "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-98.99973    585236.0    "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-125.01533   28327212.0  "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-
+89.03883	1114558.0	"Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+98.99973	585236.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+125.01533	28327212.0	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+
+COMPOUND_NAME: Triflumuron
 SCANNUMBER: 5946
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1345,20 +1346,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-113.01541   658622.0    "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-129.01042   138249.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
-138.011     140957.0    "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
-138.99484   9851099.0   "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
-139.00452   474854.0
-156.02116   3353307.0   "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
-178.04784   200379.0    "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
-
+113.01541	658622.0	"Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+129.01042	138249.0	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+138.011	140957.0	"Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+138.99484	9851099.0	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.00452	474854.0
+156.02116	3353307.0	"Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True"
+178.04784	200379.0	"Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Propham
 SCANNUMBER: 3629
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1369,26 +1370,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-91.05442    8291.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-93.0575     2806.0      "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-95.04929    8647.0      "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-96.04461    67785.0     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
-97.02845    206258.0
-105.0335    4841.0
-105.04477   6538.0
-106.02882   185730.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
-109.02843   2611.0      "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
-117.0574    2236.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-124.03935   187312.0    "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
-134.0237    14609.0     "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
-152.0343    3135.0
-
+91.05442	8291.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.0575	2806.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.04929	8647.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461	67785.0	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+97.02845	206258.0
+105.0335	4841.0
+105.04477	6538.0
+106.02882	185730.0	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+109.02843	2611.0	"Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
+117.0574	2236.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+124.03935	187312.0	"Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
+134.0237	14609.0	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+152.0343	3135.0
+
+COMPOUND_NAME: Propoxur
 SCANNUMBER: 1562
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1399,19 +1400,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.03366    11976.0     "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
-111.04436   1112660.0   "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
-153.09126   254920.0    "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
-168.06589   785437.0    "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
-199.97662   26875.0
-210.11256   38244.0     "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
-
+93.03366	11976.0	"Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+111.04436	1112660.0	"Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True"
+153.09126	254920.0	"Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+168.06589	785437.0	"Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True"
+199.97662	26875.0
+210.11256	38244.0	"Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Neburon
 SCANNUMBER: 4942
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1422,25 +1423,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-88.11217    614563.0
-114.09161   31817.0     "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
-123.99487   30163.0     "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
-125.00258   66386.0     "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
-127.01831   315476.0    "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
-132.96072   198326.0    "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
-152.99777   149347.0
-159.97182   1502459.0   "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
-161.98734   127589.0    "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
-172.9666    45053.0     "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
-173.50816   20256.0
-187.96652   106090.0    "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
-
+88.11217	614563.0
+114.09161	31817.0	"Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
+123.99487	30163.0	"Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00258	66386.0	"Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False"
+127.01831	315476.0	"Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False"
+132.96072	198326.0	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+152.99777	149347.0
+159.97182	1502459.0	"Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+161.98734	127589.0	"Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True"
+172.9666	45053.0	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+173.50816	20256.0
+187.96652	106090.0	"Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Pirimicarb
 SCANNUMBER: 1410
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1451,29 +1452,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.07622    1062158.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
-94.05271    17085.0
-109.07641   1234692.0   "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
-123.0557    18419.0     "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
-124.06345   155955.0
-137.07117   726268.0    "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
-138.0789    659866.0
-139.08681   37108.0     "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
-150.10287   446134.0    "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
-152.08211   433568.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
-166.09756   38582.0     "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
-167.10577   250650.0
-168.11327   14402.0     "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
-180.11363   53047.0     "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
-182.12914   1046026.0   "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
-195.16029   68565.0     "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
-
+85.07622	1062158.0	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True"
+94.05271	17085.0
+109.07641	1234692.0	"Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+123.0557	18419.0	"Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
+124.06345	155955.0
+137.07117	726268.0	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
+138.0789	659866.0
+139.08681	37108.0	"Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
+150.10287	446134.0	"Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08211	433568.0	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
+166.09756	38582.0	"Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577	250650.0
+168.11327	14402.0	"Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True"
+180.11363	53047.0	"Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
+182.12914	1046026.0	"Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
+195.16029	68565.0	"Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
+
+COMPOUND_NAME: Promecarb
 SCANNUMBER: 3089
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1484,16 +1485,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-109.0651    1911986.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
-151.1118    3833728.0   "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
-208.13309   173991.0    "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
-
+109.0651	1911986.0	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True"
+151.1118	3833728.0	"Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True"
+208.13309	173991.0	"Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Ametryn
 SCANNUMBER: 2984
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1504,28 +1505,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    494786.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-91.03273    2410460.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
-96.05421    57071.0
-96.05572    4102907.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
-102.03746   125646.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
-110.04619   527391.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-113.08218   433234.0    "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
-116.0279    3479269.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
-138.07761   1659836.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
-140.09331   43027.0     "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
-144.05919   1428619.0   "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
-158.04967   1355067.0   "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
-184.06534   61690.0     "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
-186.08095   4152044.0   "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
-228.12772   94575.0     "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
-
+85.05116	494786.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	2410460.0	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05421	57071.0
+96.05572	4102907.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746	125646.0	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	527391.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+113.08218	433234.0	"Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279	3479269.0	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761	1659836.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+140.09331	43027.0	"Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True"
+144.05919	1428619.0	"Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04967	1355067.0	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+184.06534	61690.0	"Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True"
+186.08095	4152044.0	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
+228.12772	94575.0	"Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Azoxystrobin
 SCANNUMBER: 7002
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1536,59 +1537,59 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
-120.04499   298934.0    "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
-129.04543   475852.0    "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
-130.0406    263606.0    "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
-133.05293   386291.0    "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
-134.06076   1413032.0   "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
-141.04556   164042.0    "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
-143.06114   793237.0    "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
-145.02927   438571.0    "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
-145.0527    469026.0    "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
-155.06116   174099.0    "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
-156.04523   1265874.0   "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
-169.04019   657911.0    "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
-170.04799   171763.0
-171.03239   360415.0
-171.05582   571918.0    "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
-172.03992   1796369.0   "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
-173.04782   282353.0
-177.05542   349400.0    "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
-182.04868   292236.0
-182.0724    305597.0    "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
-183.05617   4029271.0   "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
-199.05089   723420.0    "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
-200.03506   1025293.0   "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
-201.04263   1807636.0
-201.06636   510108.0    "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
-210.04311   1974682.0
-210.0668    342264.0    "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
-211.05078   355209.0    "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
-216.06657   1168439.0   "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
-246.07988   182890.0
-272.0834    1282380.0   "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
-273.06769   795436.0    "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
-273.0907    1168355.0   "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
-274.07443   221912.0
-275.08304   260482.0    "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
-287.08322   453884.0    "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
-288.06744   172169.0    "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
-300.07855   1244681.0   "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
-301.08551   3241347.0   "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
-312.07855   219216.0    "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
-315.10245   205186.0    "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
-316.10916   292099.0    "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
-328.07382   3766201.0   "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
-329.08087   15964814.0  "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
-344.10461   2718360.0   "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
-372.10004   167044.0    "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
-
+120.04499	298934.0	"Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True"
+129.04543	475852.0	"Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
+130.0406	263606.0	"Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
+133.05293	386291.0	"Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
+134.06076	1413032.0	"Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
+141.04556	164042.0	"Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
+143.06114	793237.0	"Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
+145.02927	438571.0	"Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
+145.0527	469026.0	"Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False"
+155.06116	174099.0	"Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
+156.04523	1265874.0	"Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
+169.04019	657911.0	"Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True"
+170.04799	171763.0
+171.03239	360415.0
+171.05582	571918.0	"Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True"
+172.03992	1796369.0	"Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True"
+173.04782	282353.0
+177.05542	349400.0	"Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True"
+182.04868	292236.0
+182.0724	305597.0	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+183.05617	4029271.0	"Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True"
+199.05089	723420.0	"Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True"
+200.03506	1025293.0	"Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True"
+201.04263	1807636.0
+201.06636	510108.0	"Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True"
+210.04311	1974682.0
+210.0668	342264.0	"Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
+211.05078	355209.0	"Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
+216.06657	1168439.0	"Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True"
+246.07988	182890.0
+272.0834	1282380.0	"Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
+273.06769	795436.0	"Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
+273.0907	1168355.0	"Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
+274.07443	221912.0
+275.08304	260482.0	"Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
+287.08322	453884.0	"Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
+288.06744	172169.0	"Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
+300.07855	1244681.0	"Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
+301.08551	3241347.0	"Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False"
+312.07855	219216.0	"Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
+315.10245	205186.0	"Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
+316.10916	292099.0	"Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True"
+328.07382	3766201.0	"Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
+329.08087	15964814.0	"Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False"
+344.10461	2718360.0	"Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True"
+372.10004	167044.0	"Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
+
+COMPOUND_NAME: Benalaxyl
 SCANNUMBER: 7850
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1599,21 +1600,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-91.05441    11560916.0  "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-105.0702    367839.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
-106.06546   647312.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-120.081     385637.0    "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
-121.08883   11501126.0  "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
-122.09673   517871.0    "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
-133.08878   546024.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
-148.11217   23207426.0  "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
-
+91.05441	11560916.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.0702	367839.0	"Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.06546	647312.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+120.081	385637.0	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.08883	11501126.0	"Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
+122.09673	517871.0	"Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True"
+133.08878	546024.0	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+148.11217	23207426.0	"Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+
+COMPOUND_NAME: Boscalid
 SCANNUMBER: 6328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1624,40 +1625,40 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
-96.04461    588528.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
-111.99506   131288.0    "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
-112.03961   562594.0
-114.01087   183518.0    "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
-130.00558   256565.0    "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
-139.99011   1220289.0   "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
-152.06248   66998.0
-216.08105   60699.0     "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
-227.07349   93814.0
-228.08148   96430.0     "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
-229.08876   93365.0
-230.03716   77307.0     "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
-238.04195   58994.0     "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
-242.08464   181011.0
-243.09259   680474.0    "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
-244.09969   317520.0
-253.07672   424600.0    "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
-254.08458   657164.0
-264.05807   118437.0    "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
-270.07944   187992.0
-271.08762   5868577.0   "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
-272.09424   5476461.0
-279.0686    68522.0     "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
-289.05276   1245064.0   "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
-305.04871   107573.0    "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
-306.05643   72921.0
-307.06335   2958245.0   "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
-
+96.04461	588528.0	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+111.99506	131288.0	"Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True"
+112.03961	562594.0
+114.01087	183518.0	"Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True"
+130.00558	256565.0	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
+139.99011	1220289.0	"Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
+152.06248	66998.0
+216.08105	60699.0	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+227.07349	93814.0
+228.08148	96430.0	"Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
+229.08876	93365.0
+230.03716	77307.0	"Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True"
+238.04195	58994.0	"Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
+242.08464	181011.0
+243.09259	680474.0	"Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
+244.09969	317520.0
+253.07672	424600.0	"Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True"
+254.08458	657164.0
+264.05807	118437.0	"Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
+270.07944	187992.0
+271.08762	5868577.0	"Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True"
+272.09424	5476461.0
+279.0686	68522.0	"Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
+289.05276	1245064.0	"Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True"
+305.04871	107573.0	"Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
+306.05643	72921.0
+307.06335	2958245.0	"Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Carbetamide
 SCANNUMBER: 2756
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1668,25 +1669,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-85.07622    86855.0     "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
-100.07591   86451.0     "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
-118.08654   1614784.0   "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
-120.04464   757563.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-126.01047   99599.0
-138.05496   54640.0     "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
-144.06567   88684.0     "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
-164.0705    45687.0     "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
-192.0659    2143350.0   "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
-237.07993   102575.0
-237.09068   314588.0
-237.12401   187935.0    "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
-
+85.07622	86855.0	"Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
+100.07591	86451.0	"Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+118.08654	1614784.0	"Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True"
+120.04464	757563.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+126.01047	99599.0
+138.05496	54640.0	"Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True"
+144.06567	88684.0	"Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
+164.0705	45687.0	"Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True"
+192.0659	2143350.0	"Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
+237.07993	102575.0
+237.09068	314588.0
+237.12401	187935.0	"Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Carfentrazone ethyl
 SCANNUMBER: 6914
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1697,88 +1698,88 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
-87.03558    102938.0    "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
-92.03108    108928.0    "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
-140.99028   93612.0     "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
-168.00159   290200.0    "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
-168.98535   256214.0    "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
-169.00954   280404.0    "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
-169.99326   139258.0    "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
-176.0387    59605.0     "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
-176.96758   2472383.0   "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
-183.0123    267100.0    "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
-183.99632   81664.0     "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
-186.01216   91455.0     "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
-194.98845   136592.0    "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
-195.99637   326492.0    "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
-197.00471   52605.0     "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
-201.9623    154634.0    "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
-203.97847   447264.0    "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
-204.96245   1832179.0   "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
-206.02895   92544.0     "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
-207.03662   171674.0    "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
-209.02803   384802.0    "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
-209.99982   113563.0    "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
-211.00719   472507.0    "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
-212.01517   66934.0     "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
-213.00288   312895.0    "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
-214.01096   51013.0     "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
-215.02534   55407.0     "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
-220.9915    95557.0     "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
-221.97609   58129.0     "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
-222.00006   181469.0    "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
-223.00748   74723.0     "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
-223.9912    1241221.0   "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
-226.03568   99992.0     "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
-227.98999   56867.0     "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
-228.9734    154659.0    "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
-228.99759   849754.0    "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
-229.9576    291454.0    "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
-230.96507   364210.0    "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
-231.97353   309882.0    "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
-232.98094   634253.0    "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
-233.00957   190835.0    "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
-233.99303   64478.0     "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
-236.01566   50291.0     "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
-239.00291   79639.0     "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
-240.99757   4112806.0   "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
-242.00581   1279056.0   "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
-246.98367   100821.0    "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
-248.98016   83634.0     "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
-248.9865    48588.0     "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
-249.9944    112801.0    "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
-251.02658   84213.0     "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
-252.03403   720952.0    "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
-256.96869   464576.0    "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
-257.95212   120792.0    "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
-258.96021   600062.0    "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
-261.00433   486923.0    "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
-268.00449   56951.0     "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
-268.99277   70677.0     "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
-270.00082   107703.0    "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
-270.98462   439596.0    "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
-274.97897   367619.0    "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
-276.97476   4577284.0   "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
-280.02945   127558.0    "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
-282.0246    396042.0    "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
-284.96323   117220.0    "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
-288.01102   1894072.0   "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
-290.03122   319337.0    "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
-298.97946   85527.0     "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
-302.03137   2921622.0   "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
-303.0383    181158.0    "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
-316.00662   372285.0    "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
-318.00153   484008.0    "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
-320.04153   58056.0     "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
-338.00775   410316.0    "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
-345.99677   2618042.0   "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
-
+87.03558	102938.0	"Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True"
+92.03108	108928.0	"Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
+140.99028	93612.0	"Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True"
+168.00159	290200.0	"Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
+168.98535	256214.0	"Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
+169.00954	280404.0	"Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
+169.99326	139258.0	"Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
+176.0387	59605.0	"Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
+176.96758	2472383.0	"Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
+183.0123	267100.0	"Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True"
+183.99632	81664.0	"Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
+186.01216	91455.0	"Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True"
+194.98845	136592.0	"Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
+195.99637	326492.0	"Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
+197.00471	52605.0	"Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
+201.9623	154634.0	"Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True"
+203.97847	447264.0	"Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True"
+204.96245	1832179.0	"Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
+206.02895	92544.0	"Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
+207.03662	171674.0	"Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
+209.02803	384802.0	"Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
+209.99982	113563.0	"Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False"
+211.00719	472507.0	"Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True"
+212.01517	66934.0	"Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False"
+213.00288	312895.0	"Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
+214.01096	51013.0	"Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
+215.02534	55407.0	"Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
+220.9915	95557.0	"Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
+221.97609	58129.0	"Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
+222.00006	181469.0	"Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False"
+223.00748	74723.0	"Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True"
+223.9912	1241221.0	"Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
+226.03568	99992.0	"Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
+227.98999	56867.0	"Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
+228.9734	154659.0	"Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
+228.99759	849754.0	"Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
+229.9576	291454.0	"Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True"
+230.96507	364210.0	"Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False"
+231.97353	309882.0	"Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True"
+232.98094	634253.0	"Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False"
+233.00957	190835.0	"Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
+233.99303	64478.0	"Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
+236.01566	50291.0	"Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
+239.00291	79639.0	"Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
+240.99757	4112806.0	"Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
+242.00581	1279056.0	"Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
+246.98367	100821.0	"Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True"
+248.98016	83634.0	"Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
+248.9865	48588.0	"Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
+249.9944	112801.0	"Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
+251.02658	84213.0	"Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
+252.03403	720952.0	"Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
+256.96869	464576.0	"Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
+257.95212	120792.0	"Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True"
+258.96021	600062.0	"Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False"
+261.00433	486923.0	"Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True"
+268.00449	56951.0	"Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
+268.99277	70677.0	"Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
+270.00082	107703.0	"Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
+270.98462	439596.0	"Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True"
+274.97897	367619.0	"Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True"
+276.97476	4577284.0	"Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
+280.02945	127558.0	"Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True"
+282.0246	396042.0	"Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
+284.96323	117220.0	"Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
+288.01102	1894072.0	"Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True"
+290.03122	319337.0	"Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True"
+298.97946	85527.0	"Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True"
+302.03137	2921622.0	"Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True"
+303.0383	181158.0	"Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False"
+316.00662	372285.0	"Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
+318.00153	484008.0	"Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True"
+320.04153	58056.0	"Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
+338.00775	410316.0	"Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True"
+345.99677	2618042.0	"Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Chlorantraniliprole
 SCANNUMBER: 5260
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1789,17 +1790,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-283.92297   5735542.0   "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
-450.93774   4907420.0   "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
-463.96796   71876.0     "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
-481.97949   1501231.0   "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
-
+283.92297	5735542.0	"Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True"
+450.93774	4907420.0	"Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True"
+463.96796	71876.0	"Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True"
+481.97949	1501231.0	"Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Clofentezine
 SCANNUMBER: 9818
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1810,18 +1811,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-92.0498     44376.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
-102.03414   382179.0    "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
-120.04463   495630.0
-130.04021   2783936.0   "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
-138.01057   2494447.0   "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
-
+92.0498	44376.0	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+102.03414	382179.0	"Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True"
+120.04463	495630.0
+130.04021	2783936.0	"Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True"
+138.01057	2494447.0	"Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+
+COMPOUND_NAME: Cyprodinil
 SCANNUMBER: 5584
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1832,81 +1833,81 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
-89.03882    250501.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-91.05441    2917894.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-92.0498     1832571.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-92.06236    327913.0    "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
-93.0575     7935048.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-94.06544    551055.0    "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
-95.04928    1106686.0
-104.04984   578815.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
-105.04505   751939.0    "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
-106.06546   3348979.0   "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
-107.07314   366893.0    "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
-108.06842   996581.0
-108.08108   5293585.0   "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
-109.0761    435067.0    "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
-110.06014   373109.0
-115.0543    340655.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.0497    1136768.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
-117.0574    936588.0    "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
-118.05279   3491518.0   "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
-118.06519   1243941.0   "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
-119.06059   3591314.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
-123.09197   364628.0    "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
-124.07606   563904.0
-130.06528   192669.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
-131.06062   1377516.0   "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
-132.06825   1932161.0
-133.07642   3211678.0   "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
-134.06033   753709.0
-142.06525   584454.0    "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
-143.06068   1778669.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
-143.07307   279220.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
-144.05594   191195.0    "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
-144.08099   2104332.0   "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
-145.07616   882365.0    "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
-149.07127   251299.0
-156.06825   169085.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
-157.0762    329957.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
-158.0838    181590.0    "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
-159.09198   963940.0    "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
-165.06998   303199.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
-167.06058   287846.0    "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
-167.07332   1087973.0
-168.06824   523675.0    "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
-168.08109   896186.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
-169.07619   575896.0    "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
-170.0843    204211.0
-171.09184   238779.0    "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
-181.07629   410526.0    "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
-182.08427   540213.0    "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
-182.09682   243307.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
-183.07944   619682.0
-183.09206   583441.0    "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
-184.08746   1461784.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
-185.10789   904319.0    "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
-191.07323   180652.0
-193.07642   1237200.0   "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
-194.08405   2240403.0
-196.08698   270421.0    "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
-197.09528   430359.0
-198.10313   664506.0    "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
-199.11044   212040.0
-207.0918    1191559.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
-208.10004   666594.0
-209.10754   1644491.0   "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
-210.10275   4134248.0   "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
-211.11086   699261.0
-224.1181    912227.0    "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
-226.13422   16374867.0  "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
-
+89.03882	250501.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05441	2917894.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0498	1832571.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+92.06236	327913.0	"Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False"
+93.0575	7935048.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06544	551055.0	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04928	1106686.0
+104.04984	578815.0	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04505	751939.0	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
+106.06546	3348979.0	"Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True"
+107.07314	366893.0	"Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False"
+108.06842	996581.0
+108.08108	5293585.0	"Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True"
+109.0761	435067.0	"Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+110.06014	373109.0
+115.0543	340655.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	1136768.0	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	936588.0	"Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False"
+118.05279	3491518.0	"Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False"
+118.06519	1243941.0	"Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True"
+119.06059	3591314.0	"Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True"
+123.09197	364628.0	"Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True"
+124.07606	563904.0
+130.06528	192669.0	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062	1377516.0	"Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
+132.06825	1932161.0
+133.07642	3211678.0	"Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True"
+134.06033	753709.0
+142.06525	584454.0	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	1778669.0	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307	279220.0	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+144.05594	191195.0	"Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True"
+144.08099	2104332.0	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.07616	882365.0	"Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True"
+149.07127	251299.0
+156.06825	169085.0	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+157.0762	329957.0	"Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
+158.0838	181590.0	"Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False"
+159.09198	963940.0	"Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True"
+165.06998	303199.0	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.06058	287846.0	"Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True"
+167.07332	1087973.0
+168.06824	523675.0	"Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
+168.08109	896186.0	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.07619	575896.0	"Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True"
+170.0843	204211.0
+171.09184	238779.0	"Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True"
+181.07629	410526.0	"Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True"
+182.08427	540213.0	"Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False"
+182.09682	243307.0	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944	619682.0
+183.09206	583441.0	"Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True"
+184.08746	1461784.0	"Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+185.10789	904319.0	"Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True"
+191.07323	180652.0
+193.07642	1237200.0	"Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
+194.08405	2240403.0
+196.08698	270421.0	"Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True"
+197.09528	430359.0
+198.10313	664506.0	"Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True"
+199.11044	212040.0
+207.0918	1191559.0	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.10004	666594.0
+209.10754	1644491.0	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
+210.10275	4134248.0	"Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True"
+211.11086	699261.0
+224.1181	912227.0	"Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
+226.13422	16374867.0	"Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Cyromazine_1
 SCANNUMBER: 614
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1917,22 +1918,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-85.05116    569181.0    "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
-108.05576   364390.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
-110.0462    49797.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
-125.08251   178192.0    "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
-127.07288   24861.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
-139.07271   33973.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
-150.0777    7345.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
-151.07292   35146.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
-167.10403   54669.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
-
+85.05116	569181.0	"Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True"
+108.05576	364390.0	"Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
+110.0462	49797.0	"Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
+125.08251	178192.0	"Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
+127.07288	24861.0	"Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
+139.07271	33973.0	"Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
+150.0777	7345.0	"Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
+151.07292	35146.0	"Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
+167.10403	54669.0	"Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+
+COMPOUND_NAME: Cyromazine_2
 SCANNUMBER: 946
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1943,25 +1944,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-85.05095    323769.0
-100.08693   5287.0
-108.05576   223896.0    "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
-110.0462    30873.0     "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
-112.06189   4105.0      "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
-125.08213   95867.0     "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
-127.07288   11228.0     "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
-139.07271   22781.0     "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
-150.0777    3986.0      "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
-151.07292   16833.0     "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
-155.01868   3272.0
-167.10403   33800.0     "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
-
+85.05095	323769.0
+100.08693	5287.0
+108.05576	223896.0	"Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True"
+110.0462	30873.0	"Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True"
+112.06189	4105.0	"Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True"
+125.08213	95867.0	"Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True"
+127.07288	11228.0	"Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True"
+139.07271	22781.0	"Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True"
+150.0777	3986.0	"Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True"
+151.07292	16833.0	"Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True"
+155.01868	3272.0
+167.10403	33800.0	"Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+
+COMPOUND_NAME: Dimoxystrobin
 SCANNUMBER: 7508
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -1972,38 +1973,38 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
-89.03882    267042.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-91.05465    1177860.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-92.05786    587003.0
-106.06546   63219.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-116.0497    4287725.0   "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
-117.0574    207058.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-118.06553   62777.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-121.06523   72575.0     "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
-121.08883   992075.0    "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
-122.09238   613096.0
-134.06033   559976.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
-135.08092   79495.0     "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
-148.07639   58182.0     "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
-148.11266   1671042.0   "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
-149.10986   53924.0
-149.11572   1649040.0
-178.0778    129475.0    "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
-180.08119   207313.0    "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
-193.10162   104706.0    "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
-194.09711   110382.0    "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
-195.10469   223024.0    "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
-221.09647   105352.0    "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
-222.09152   46935.0     "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
-222.10396   66419.0
-223.09956   719508.0
-
+89.03882	267042.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05465	1177860.0	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05786	587003.0
+106.06546	63219.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+116.0497	4287725.0	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	207058.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553	62777.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.06523	72575.0	"Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True"
+121.08883	992075.0	"Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
+122.09238	613096.0
+134.06033	559976.0	"Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
+135.08092	79495.0	"Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True"
+148.07639	58182.0	"Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True"
+148.11266	1671042.0	"Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True"
+149.10986	53924.0
+149.11572	1649040.0
+178.0778	129475.0	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+180.08119	207313.0	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+193.10162	104706.0	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.09711	110382.0	"Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
+195.10469	223024.0	"Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
+221.09647	105352.0	"Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
+222.09152	46935.0	"Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
+222.10396	66419.0
+223.09956	719508.0
+
+COMPOUND_NAME: Fenazaquin
 SCANNUMBER: 11226
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2014,27 +2015,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-91.05441    199112.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-103.05439   73599.0     "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
-104.04984   64148.0     "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
-105.0702    917430.0    "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
-117.06997   181158.0    "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
-119.0857    712865.0    "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
-121.10135   76811.0     "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
-130.02905   143777.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
-131.08598   2116571.0   "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
-133.10155   485868.0    "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
-145.10149   85536.0     "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
-146.10915   4833104.0   "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
-147.05551   4215618.0   "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
-161.13255   3701806.0   "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
-
+91.05441	199112.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05439	73599.0	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04984	64148.0	"Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
+105.0702	917430.0	"Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True"
+117.06997	181158.0	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.0857	712865.0	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+121.10135	76811.0	"Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True"
+130.02905	143777.0	"Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True"
+131.08598	2116571.0	"Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+133.10155	485868.0	"Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True"
+145.10149	85536.0	"Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True"
+146.10915	4833104.0	"Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False"
+147.05551	4215618.0	"Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True"
+161.13255	3701806.0	"Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenhexamid
 SCANNUMBER: 5614
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2045,19 +2046,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.01299    111399.0    "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
-97.10134    4001007.0   "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
-142.00574   470488.0    "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
-143.0134    1124724.0   "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
-177.98218   162637.0    "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
-302.0708    49250.0     "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
-
+95.01299	111399.0	"Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
+97.10134	4001007.0	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+142.00574	470488.0	"Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True"
+143.0134	1124724.0	"Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False"
+177.98218	162637.0	"Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True"
+302.0708	49250.0	"Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenpyroximate
 SCANNUMBER: 10879
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2068,103 +2069,103 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
-91.04206    117996.0    "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
-91.05465    106024.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-92.0498     87696.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
-93.05774    260654.0    "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
-94.04169    108699.0    "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
-95.04953    62385.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-95.06073    350683.0    "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
-96.06861    923552.0    "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
-104.04984   232471.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
-106.06546   218843.0    "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-107.02439   77423.0     "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
-107.04966   430579.0    "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
-109.04004   148437.0    "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
-110.0716    266167.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
-111.05566   267693.0    "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
-112.06348   143921.0
-113.07121   165810.0    "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
-117.05774   475621.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-118.06553   207059.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-121.0638    98676.0
-121.07632   211577.0    "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
-122.07175   1015735.0   "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
-123.05569   588803.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
-124.05084   136544.0    "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
-129.05762   234973.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
-130.06567   646047.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
-131.06102   64470.0     "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
-131.07352   162979.0    "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
-132.04504   124496.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
-132.06866   204911.0
-135.04469   1656891.0   "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
-136.05099   82782.0     "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
-137.05911   95506.0
-138.06671   5569473.0   "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
-139.0507    103856.0    "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
-141.05769   86459.0     "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
-142.05298   63910.0
-142.0657    196862.0    "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
-143.06068   233150.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
-143.07355   214610.0    "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
-144.0448    925002.0    "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
-144.06847   64229.0     "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
-144.08099   258802.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
-145.0527    116335.0    "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
-145.06537   86828.0     "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
-145.07661   796518.0    "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
-146.06033   143788.0    "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
-146.08401   227348.0    "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
-155.04976   327910.0    "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
-155.06065   279544.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-156.06877   75745.0     "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
-157.05295   67758.0
-157.0614    631707.0    "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
-157.0762    440265.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
-158.06033   63862.0     "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
-158.08434   1135306.0   "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
-159.06828   1092296.0   "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
-159.09198   191557.0    "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
-160.07613   68662.0     "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
-169.07677   248853.0    "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
-170.06049   475510.0    "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
-170.0843    65958.0
-171.05582   124587.0    "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
-171.09184   186652.0    "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
-172.07626   63322.0     "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
-172.08717   90299.0     "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
-173.07166   613565.0    "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
-174.07939   186701.0    "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
-174.10281   124566.0    "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
-183.0555    60224.0     "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
-185.0714    282332.0    "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
-186.05576   83272.0     "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
-186.10275   837404.0    "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
-187.08711   307005.0    "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
-187.11115   179545.0
-188.08208   68182.0     "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
-188.09454   56664.0     "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
-189.10245   172485.0    "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
-197.0715    161124.0    "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
-198.07919   265419.0
-199.07426   148687.0
-199.08707   368116.0    "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
-200.08215   638373.0    "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
-201.10309   239504.0    "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
-202.09793   790032.0    "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
-214.09836   4878472.0   "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
-215.10576   1548726.0
-230.09335   285190.0    "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
-231.10078   772223.0
-366.14682   271014.0    "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
-
+91.04206	117996.0	"Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
+91.05465	106024.0	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.0498	87696.0	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+93.05774	260654.0	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+94.04169	108699.0	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953	62385.0	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+95.06073	350683.0	"Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True"
+96.06861	923552.0	"Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False"
+104.04984	232471.0	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+106.06546	218843.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.02439	77423.0	"Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
+107.04966	430579.0	"Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True"
+109.04004	148437.0	"Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True"
+110.0716	266167.0	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+111.05566	267693.0	"Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True"
+112.06348	143921.0
+113.07121	165810.0	"Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True"
+117.05774	475621.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553	207059.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.0638	98676.0
+121.07632	211577.0	"Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
+122.07175	1015735.0	"Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True"
+123.05569	588803.0	"Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
+124.05084	136544.0	"Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True"
+129.05762	234973.0	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+130.06567	646047.0	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.06102	64470.0	"Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
+131.07352	162979.0	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504	124496.0	"Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True"
+132.06866	204911.0
+135.04469	1656891.0	"Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True"
+136.05099	82782.0	"Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True"
+137.05911	95506.0
+138.06671	5569473.0	"Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True"
+139.0507	103856.0	"Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
+141.05769	86459.0	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.05298	63910.0
+142.0657	196862.0	"Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
+143.06068	233150.0	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+143.07355	214610.0	"Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
+144.0448	925002.0	"Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True"
+144.06847	64229.0	"Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
+144.08099	258802.0	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0527	116335.0	"Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False"
+145.06537	86828.0	"Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+145.07661	796518.0	"Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
+146.06033	143788.0	"Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True"
+146.08401	227348.0	"Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
+155.04976	327910.0	"Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
+155.06065	279544.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06877	75745.0	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.05295	67758.0
+157.0614	631707.0	"Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
+157.0762	440265.0	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+158.06033	63862.0	"Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True"
+158.08434	1135306.0	"Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
+159.06828	1092296.0	"Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False"
+159.09198	191557.0	"Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
+160.07613	68662.0	"Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True"
+169.07677	248853.0	"Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
+170.06049	475510.0	"Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True"
+170.0843	65958.0
+171.05582	124587.0	"Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True"
+171.09184	186652.0	"Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
+172.07626	63322.0	"Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True"
+172.08717	90299.0	"Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
+173.07166	613565.0	"Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True"
+174.07939	186701.0	"Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False"
+174.10281	124566.0	"Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
+183.0555	60224.0	"Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True"
+185.0714	282332.0	"Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True"
+186.05576	83272.0	"Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True"
+186.10275	837404.0	"Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
+187.08711	307005.0	"Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True"
+187.11115	179545.0
+188.08208	68182.0	"Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True"
+188.09454	56664.0	"Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False"
+189.10245	172485.0	"Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True"
+197.0715	161124.0	"Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
+198.07919	265419.0
+199.07426	148687.0
+199.08707	368116.0	"Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True"
+200.08215	638373.0	"Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True"
+201.10309	239504.0	"Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True"
+202.09793	790032.0	"Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True"
+214.09836	4878472.0	"Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True"
+215.10576	1548726.0
+230.09335	285190.0	"Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True"
+231.10078	772223.0
+366.14682	271014.0	"Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
+
+COMPOUND_NAME: Flonicamid
 SCANNUMBER: 1609
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2175,35 +2176,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-98.04052    1513015.0   "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
-101.01998   130358.0    "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
-126.03515   270418.0    "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
-128.0309    1130827.0   "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
-129.03873   894240.0
-134.04785   187862.0
-135.03584   106359.0    "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
-136.04333   85854.0
-140.03102   72212.0     "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
-144.02579   576288.0    "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
-146.02148   1739781.0   "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
-147.02966   723489.0
-148.03722   5717933.0   "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
-153.04604   178370.0    "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
-155.04199   750642.0    "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
-156.02586   62411.0     "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
-164.03217   431199.0    "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
-174.01654   1374723.0   "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
-175.0481    152887.0    "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
-176.0318    1685318.0   "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
-183.0369    1014810.0   "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
-203.04269   761411.0    "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
-
+98.04052	1513015.0	"Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
+101.01998	130358.0	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+126.03515	270418.0	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+128.0309	1130827.0	"Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True"
+129.03873	894240.0
+134.04785	187862.0
+135.03584	106359.0	"Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
+136.04333	85854.0
+140.03102	72212.0	"Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True"
+144.02579	576288.0	"Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
+146.02148	1739781.0	"Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True"
+147.02966	723489.0
+148.03722	5717933.0	"Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True"
+153.04604	178370.0	"Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
+155.04199	750642.0	"Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True"
+156.02586	62411.0	"Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True"
+164.03217	431199.0	"Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
+174.01654	1374723.0	"Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
+175.0481	152887.0	"Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True"
+176.0318	1685318.0	"Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True"
+183.0369	1014810.0	"Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True"
+203.04269	761411.0	"Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Fluoxastrobin
 SCANNUMBER: 7721
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2214,98 +2215,98 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
-90.03426    262008.0    "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
-93.0339     81235.0     "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
-95.04953    126363.0    "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-104.04984   132927.0    "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
-105.04505   96553.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-106.02911   119639.0    "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
-111.04436   132213.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-118.05279   109270.0    "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
-119.03689   143696.0    "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
-120.04464   501451.0    "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-122.04026   150489.0    "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
-129.01041   330269.0    "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
-129.04503   292390.0    "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
-130.02905   326516.0    "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
-130.04021   649052.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
-132.04463   118853.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
-134.04034   93930.0     "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
-138.011     2207225.0   "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
-138.99483   184424.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
-139.00627   992155.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
-144.03229   102927.0    "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
-145.04005   956703.0    "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
-150.03526   1178492.0   "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
-151.00616   106379.0    "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
-154.04019   85122.0     "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
-157.04028   88434.0     "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
-159.036     96008.0     "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
-160.02722   141264.0    "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
-160.04352   103289.0
-161.03488   323066.0    "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
-162.03548   140596.0    "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
-162.04268   203634.0    "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
-162.0554    114359.0    "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
-163.00633   194952.0    "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
-163.05046   168483.0    "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
-164.03441   768408.0    "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
-168.00159   464518.0    "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
-170.03549   190735.0    "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
-175.03069   390492.0    "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
-176.0387    156295.0    "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
-178.02998   1064297.0   "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
-179.00104   397625.0    "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
-183.99632   171687.0    "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
-188.03847   7591765.0   "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
-188.05785   92062.0
-189.04591   91704.0     "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
-190.04181   129380.0
-191.02574   180590.0    "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
-202.04166   121581.0    "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
-205.04123   347646.0    "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
-205.06093   241613.0    "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
-214.00674   231209.0    "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
-214.0412    97985.0     "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
-216.05721   78878.0     "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
-218.03612   98376.0     "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
-223.00748   102872.0    "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
-223.9912    115573.0    "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
-225.05933   90781.0     "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
-228.04449   112509.0    "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
-229.02827   136264.0    "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
-230.03622   724472.0    "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
-240.04454   142077.0    "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
-241.05283   128789.0    "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
-244.05261   88750.0     "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
-246.0312    274116.0    "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
-251.06181   83031.0     "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
-252.06947   77596.0     "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
-255.03178   103007.0    "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
-257.04721   91609.0     "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
-266.01273   226670.0    "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
-274.06223   117152.0    "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
-277.06509   115503.0    "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
-278.07285   221625.0    "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
-279.05734   137186.0    "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
-280.06467   243149.0    "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
-304.0531    127719.0    "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
-306.0679    3047910.0   "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
-313.04251   87383.0     "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
-315.03339   303129.0    "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
-318.06851   266951.0    "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
-331.0636    304000.0    "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
-340.02972   444209.0    "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
-342.04449   118004.0    "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
-367.03973   216560.0    "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
-383.03424   104628.0    "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
-
+90.03426	262008.0	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+93.0339	81235.0	"Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04953	126363.0	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+104.04984	132927.0	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.04505	96553.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+106.02911	119639.0	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+111.04436	132213.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.05279	109270.0	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.03689	143696.0	"Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False"
+120.04464	501451.0	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+122.04026	150489.0	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
+129.01041	330269.0	"Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True"
+129.04503	292390.0	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.02905	326516.0	"Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True"
+130.04021	649052.0	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+132.04463	118853.0	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
+134.04034	93930.0	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
+138.011	2207225.0	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
+138.99483	184424.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00627	992155.0	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+144.03229	102927.0	"Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False"
+145.04005	956703.0	"Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True"
+150.03526	1178492.0	"Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True"
+151.00616	106379.0	"Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
+154.04019	85122.0	"Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
+157.04028	88434.0	"Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True"
+159.036	96008.0	"Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
+160.02722	141264.0	"Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
+160.04352	103289.0
+161.03488	323066.0	"Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
+162.03548	140596.0	"Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True"
+162.04268	203634.0	"Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
+162.0554	114359.0	"Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True"
+163.00633	194952.0	"Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
+163.05046	168483.0	"Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
+164.03441	768408.0	"Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
+168.00159	464518.0	"Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
+170.03549	190735.0	"Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
+175.03069	390492.0	"Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True"
+176.0387	156295.0	"Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False"
+178.02998	1064297.0	"Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
+179.00104	397625.0	"Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
+183.99632	171687.0	"Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True"
+188.03847	7591765.0	"Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False"
+188.05785	92062.0
+189.04591	91704.0	"Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True"
+190.04181	129380.0
+191.02574	180590.0	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+202.04166	121581.0	"Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
+205.04123	347646.0	"Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True"
+205.06093	241613.0	"Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True"
+214.00674	231209.0	"Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True"
+214.0412	97985.0	"Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
+216.05721	78878.0	"Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
+218.03612	98376.0	"Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
+223.00748	102872.0	"Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True"
+223.9912	115573.0	"Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True"
+225.05933	90781.0	"Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
+228.04449	112509.0	"Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
+229.02827	136264.0	"Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False"
+230.03622	724472.0	"Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True"
+240.04454	142077.0	"Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
+241.05283	128789.0	"Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
+244.05261	88750.0	"Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True"
+246.0312	274116.0	"Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True"
+251.06181	83031.0	"Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
+252.06947	77596.0	"Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
+255.03178	103007.0	"Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
+257.04721	91609.0	"Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True"
+266.01273	226670.0	"Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
+274.06223	117152.0	"Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True"
+277.06509	115503.0	"Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
+278.07285	221625.0	"Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
+279.05734	137186.0	"Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True"
+280.06467	243149.0	"Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False"
+304.0531	127719.0	"Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True"
+306.0679	3047910.0	"Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True"
+313.04251	87383.0	"Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
+315.03339	303129.0	"Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True"
+318.06851	266951.0	"Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
+331.0636	304000.0	"Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True"
+340.02972	444209.0	"Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True"
+342.04449	118004.0	"Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True"
+367.03973	216560.0	"Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True"
+383.03424	104628.0	"Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Flutolanil
 SCANNUMBER: 3979
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2316,25 +2317,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-111.04436   4020810.0   "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-121.03985   3392917.0
-130.02905   2402830.0   "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
-145.02599   877135.0    "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
-166.06538   168609.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
-173.02094   3306207.0   "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
-194.0601    203214.0    "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
-214.06641   383897.0    "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
-222.05511   217155.0    "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
-242.05533   161728.0
-242.06139   15929322.0  "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
-262.06796   878870.0    "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
-
+111.04436	4020810.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+121.03985	3392917.0
+130.02905	2402830.0	"Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
+145.02599	877135.0	"Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+166.06538	168609.0	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+173.02094	3306207.0	"Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
+194.0601	203214.0	"Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True"
+214.06641	383897.0	"Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
+222.05511	217155.0	"Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
+242.05533	161728.0
+242.06139	15929322.0	"Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
+262.06796	878870.0	"Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Furalaxyl
 SCANNUMBER: 3970
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2345,14 +2346,14 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-95.01299    22120298.0  "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
-
+95.01299	22120298.0	"Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Imazalil
 SCANNUMBER: 2732
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2363,30 +2364,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-102.04659   83349.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
-109.0761    370634.0    "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
-122.99966   169161.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-129.07021   173674.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-137.01562   175055.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-138.02319   151710.0
-141.0703    676682.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
-149.01559   103927.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
-150.02344   201572.0
-158.97626   8128112.0   "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-164.03893   173925.0
-172.99223   1736974.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
-175.03131   122074.0    "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
-176.0387    901695.0
-186.97179   139839.0    "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
-200.98682   142186.0    "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
-255.00883   411510.0    "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
-
+102.04659	83349.0	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+109.0761	370634.0	"Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
+122.99966	169161.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+129.07021	173674.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+137.01562	175055.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.02319	151710.0
+141.0703	676682.0	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.01559	103927.0	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	201572.0
+158.97626	8128112.0	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03893	173925.0
+172.99223	1736974.0	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+175.03131	122074.0	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.0387	901695.0
+186.97179	139839.0	"Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
+200.98682	142186.0	"Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True"
+255.00883	411510.0	"Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Imidacloprid
 SCANNUMBER: 2109
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2397,49 +2398,49 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
-99.05553    45726.0     "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
-105.04505   49039.0     "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
-106.06546   54345.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-107.06065   64812.0     "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
-113.00283   42520.0     "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
-119.04804   44604.0
-119.06059   69901.0     "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
-120.05593   48869.0     "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
-126.01085   269914.0    "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
-127.01869   53555.0     "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
-128.02625   263416.0    "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
-131.06062   65155.0     "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
-132.05562   39478.0     "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
-133.06364   158210.0
-133.076     126641.0    "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
-134.07159   138270.0    "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
-141.02173   133666.0    "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
-146.05891   66316.0
-146.0717    317182.0    "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
-147.06651   418911.0    "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
-148.08702   165957.0    "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
-158.07153   211685.0    "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
-159.06667   39062.0     "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
-159.07906   265140.0
-166.01717   43422.0     "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
-167.03738   137027.0    "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
-173.08266   507123.0    "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
-174.09048   481291.0
-175.09782   2784924.0   "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
-180.03256   49532.0     "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
-181.02791   160573.0    "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
-191.09306   100802.0    "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
-194.04849   73037.0     "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
-208.05171   91411.0
-209.05724   1316587.0
-209.05885   3531093.0   "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
-
+99.05553	45726.0	"Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
+105.04505	49039.0	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True"
+106.06546	54345.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.06065	64812.0	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True"
+113.00283	42520.0	"Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False"
+119.04804	44604.0
+119.06059	69901.0	"Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True"
+120.05593	48869.0	"Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
+126.01085	269914.0	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01869	53555.0	"Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False"
+128.02625	263416.0	"Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True"
+131.06062	65155.0	"Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True"
+132.05562	39478.0	"Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
+133.06364	158210.0
+133.076	126641.0	"Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True"
+134.07159	138270.0	"Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
+141.02173	133666.0	"Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True"
+146.05891	66316.0
+146.0717	317182.0	"Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True"
+147.06651	418911.0	"Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
+148.08702	165957.0	"Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True"
+158.07153	211685.0	"Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True"
+159.06667	39062.0	"Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
+159.07906	265140.0
+166.01717	43422.0	"Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True"
+167.03738	137027.0	"Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True"
+173.08266	507123.0	"Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True"
+174.09048	481291.0
+175.09782	2784924.0	"Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True"
+180.03256	49532.0	"Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True"
+181.02791	160573.0	"Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True"
+191.09306	100802.0	"Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
+194.04849	73037.0	"Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True"
+208.05171	91411.0
+209.05724	1316587.0
+209.05885	3531093.0	"Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
+
+COMPOUND_NAME: Mandipropamid
 SCANNUMBER: 7168
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2450,18 +2451,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-204.10207   530532.0    "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
-328.11053   16472820.0  "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
-356.10495   7175862.0   "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
-412.04471   215694.0
-412.13226   2828841.0   "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
-
+204.10207	530532.0	"Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True"
+328.11053	16472820.0	"Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True"
+356.10495	7175862.0	"Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True"
+412.04471	215694.0
+412.13226	2828841.0	"Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Mepanipyrim
 SCANNUMBER: 7089
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2472,115 +2473,115 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
-89.03882    517274.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-90.03403    2492239.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
-91.04182    279822.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
-91.05441    689902.0    "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
-92.0498     1156467.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     1581720.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-94.04169    907699.0
-94.06544    4247548.0   "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
-95.04928    7648441.0
-96.04461    836099.0
-104.04984   9863130.0   "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
-105.04505   4799141.0   "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
-105.05748   280682.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
-106.05285   481449.0
-106.06546   21345988.0  "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
-107.06065   1636304.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
-107.07314   792818.0    "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
-115.05464   3041902.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.0497    1214108.0   "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
-117.0574    623912.0    "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
-118.05279   352181.0    "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
-118.06553   2089902.0   "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
-119.06059   6016274.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
-121.07632   4716914.0   "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
-122.06017   546355.0
-124.07606   570495.0
-128.04958   351035.0    "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
-128.06239   268794.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.04503   342815.0    "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
-129.05762   223642.0    "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
-129.07021   809903.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-130.04021   505143.0    "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
-130.05293   226615.0
-130.06528   631733.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
-131.06062   6745162.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
-132.06825   1922003.0
-139.05466   759207.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
-139.08679   888214.0
-140.0497    2660486.0   "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
-141.05769   432867.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
-142.06525   4535240.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
-143.06068   6551342.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
-143.07307   827696.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
-146.06033   239932.0
-146.0717    582762.0    "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
-147.07945   1981982.0
-149.07127   472905.0
-152.06248   907036.0
-153.06992   747588.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
-154.06532   634466.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
-155.06065   477098.0    "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
-156.06825   343240.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
-156.08081   938982.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
-157.0762    689823.0    "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
-157.08888   215289.0
-158.08434   241364.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
-159.09198   967686.0    "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
-160.07613   1334605.0
-165.05745   274138.0
-166.06538   1659086.0   "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
-167.06058   783829.0    "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
-167.07332   1978108.0
-168.06824   5290008.0   "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
-168.08109   220063.0    "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
-169.06438   286507.0
-169.07619   592750.0    "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
-170.0968    225887.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
-178.06569   490619.0    "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
-179.06082   272597.0    "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
-179.07304   1573880.0
-180.08119   4503916.0   "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
-181.07629   4276790.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
-181.08871   558180.0
-182.08427   8178091.0   "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
-182.09682   299282.0    "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
-183.07944   1118528.0
-183.09206   3652070.0   "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
-184.08746   3084619.0   "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
-184.09952   366883.0    "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
-185.0714    378043.0
-190.06572   671329.0    "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
-191.06046   256444.0    "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
-191.07323   287427.0
-192.06876   5238670.0
-193.07642   340761.0    "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
-194.0717    335171.0    "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
-194.08405   455850.0
-195.09225   1664615.0   "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
-196.0995    1003846.0
-197.09528   319437.0
-197.10789   734438.0    "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
-205.07669   7605397.0   "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
-206.08452   12079029.0
-207.0798    627312.0
-207.0918    5892684.0   "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
-208.08714   6327165.0   "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
-208.09923   895713.0
-209.09537   7619410.0
-221.09558   532629.0
-222.10307   5281894.0   "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
-223.11121   2054946.0
-224.119     13923746.0  "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
-
+89.03882	517274.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03403	2492239.0	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04182	279822.0	"Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False"
+91.05441	689902.0	"Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True"
+92.0498	1156467.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	1581720.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.04169	907699.0
+94.06544	4247548.0	"Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+95.04928	7648441.0
+96.04461	836099.0
+104.04984	9863130.0	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.04505	4799141.0	"Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True"
+105.05748	280682.0	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.05285	481449.0
+106.06546	21345988.0	"Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True"
+107.06065	1636304.0	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
+107.07314	792818.0	"Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False"
+115.05464	3041902.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	1214108.0	"Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True"
+117.0574	623912.0	"Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.05279	352181.0	"Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False"
+118.06553	2089902.0	"Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.06059	6016274.0	"Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True"
+121.07632	4716914.0	"Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True"
+122.06017	546355.0
+124.07606	570495.0
+128.04958	351035.0	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06239	268794.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.04503	342815.0	"Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True"
+129.05762	223642.0	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+129.07021	809903.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.04021	505143.0	"Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True"
+130.05293	226615.0
+130.06528	631733.0	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062	6745162.0	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True"
+132.06825	1922003.0
+139.05466	759207.0	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.08679	888214.0
+140.0497	2660486.0	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	432867.0	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525	4535240.0	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	6551342.0	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307	827696.0	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+146.06033	239932.0
+146.0717	582762.0	"Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True"
+147.07945	1981982.0
+149.07127	472905.0
+152.06248	907036.0
+153.06992	747588.0	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.06532	634466.0	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	477098.0	"Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True"
+156.06825	343240.0	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+156.08081	938982.0	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+157.0762	689823.0	"Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True"
+157.08888	215289.0
+158.08434	241364.0	"Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
+159.09198	967686.0	"Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
+160.07613	1334605.0
+165.05745	274138.0
+166.06538	1659086.0	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.06058	783829.0	"Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True"
+167.07332	1978108.0
+168.06824	5290008.0	"Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False"
+168.08109	220063.0	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.06438	286507.0
+169.07619	592750.0	"Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True"
+170.0968	225887.0	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+178.06569	490619.0	"Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
+179.06082	272597.0	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+179.07304	1573880.0
+180.08119	4503916.0	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+181.07629	4276790.0	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+181.08871	558180.0
+182.08427	8178091.0	"Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False"
+182.09682	299282.0	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944	1118528.0
+183.09206	3652070.0	"Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True"
+184.08746	3084619.0	"Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+184.09952	366883.0	"Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False"
+185.0714	378043.0
+190.06572	671329.0	"Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
+191.06046	256444.0	"Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
+191.07323	287427.0
+192.06876	5238670.0
+193.07642	340761.0	"Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True"
+194.0717	335171.0	"Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True"
+194.08405	455850.0
+195.09225	1664615.0	"Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True"
+196.0995	1003846.0
+197.09528	319437.0
+197.10789	734438.0	"Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True"
+205.07669	7605397.0	"Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
+206.08452	12079029.0
+207.0798	627312.0
+207.0918	5892684.0	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.08714	6327165.0	"Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True"
+208.09923	895713.0
+209.09537	7619410.0
+221.09558	532629.0
+222.10307	5281894.0	"Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
+223.11121	2054946.0
+224.119	13923746.0	"Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Dinotefuran
 SCANNUMBER: 1471
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2591,26 +2592,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-87.07939    212770.0
-100.0872    147065.0    "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
-101.09495   14292.0
-112.08705   103076.0    "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
-113.09509   522233.0
-114.10273   536607.0    "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
-127.11057   50518.0
-128.11842   69200.0     "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
-129.08989   1106553.0
-129.12611   128089.0
-157.12112   345152.0
-173.11627   46987.0
-203.11415   399504.0    "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
-
+87.07939	212770.0
+100.0872	147065.0	"Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True"
+101.09495	14292.0
+112.08705	103076.0	"Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True"
+113.09509	522233.0
+114.10273	536607.0	"Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True"
+127.11057	50518.0
+128.11842	69200.0	"Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True"
+129.08989	1106553.0
+129.12611	128089.0
+157.12112	345152.0
+173.11627	46987.0
+203.11415	399504.0	"Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Metaflumizone
 SCANNUMBER: 8648
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2621,46 +2622,46 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
-89.03882    112603.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-92.0498     159120.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     96261.0     "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-110.06045   137716.0    "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
-116.0497    2188022.0   "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
-128.04958   82526.0     "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
-159.04192   72170.0     "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
-171.04201   111513.0    "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
-174.05289   67561.0     "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
-176.03242   127986.0    "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
-177.04025   145377.0    "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
-178.04784   4081576.0   "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
-190.065     44917.0     "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
-191.07323   105042.0    "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
-204.02695   55744.0     "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
-218.08452   1276107.0
-219.09236   53088.0     "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
-220.05638   42611.0     "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
-221.05324   329863.0    "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
-233.05731   59799.0     "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
-238.06659   64784.0     "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
-240.06252   447032.0    "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
-245.07082   222043.0    "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
-247.06392   273902.0    "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
-247.06705   1414469.0   "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
-260.0687    348712.0    "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
-267.07318   2569566.0   "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
-273.06406   84541.0     "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
-273.07617   78440.0     "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
-286.07156   143270.0
-287.07932   2154516.0   "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
-288.0871    575359.0
-330.08609   207585.0    "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
-
+89.03882	112603.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+92.0498	159120.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	96261.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+110.06045	137716.0	"Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True"
+116.0497	2188022.0	"Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True"
+128.04958	82526.0	"Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True"
+159.04192	72170.0	"Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True"
+171.04201	111513.0	"Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True"
+174.05289	67561.0	"Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True"
+176.03242	127986.0	"Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True"
+177.04025	145377.0	"Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False"
+178.04784	4081576.0	"Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
+190.065	44917.0	"Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
+191.07323	105042.0	"Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
+204.02695	55744.0	"Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
+218.08452	1276107.0
+219.09236	53088.0	"Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True"
+220.05638	42611.0	"Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
+221.05324	329863.0	"Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True"
+233.05731	59799.0	"Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
+238.06659	64784.0	"Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
+240.06252	447032.0	"Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
+245.07082	222043.0	"Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
+247.06392	273902.0	"Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
+247.06705	1414469.0	"Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
+260.0687	348712.0	"Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True"
+267.07318	2569566.0	"Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True"
+273.06406	84541.0	"Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
+273.07617	78440.0	"Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True"
+286.07156	143270.0
+287.07932	2154516.0	"Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True"
+288.0871	575359.0
+330.08609	207585.0	"Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Metalaxyl
 SCANNUMBER: 3592
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2671,37 +2672,37 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
-91.05441    81742.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-105.06991   446715.0    "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
-117.0574    85397.0     "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
-118.06519   181419.0    "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
-119.0857    203031.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-120.081     86040.0     "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
-121.08883   168662.0    "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
-130.06528   459915.0    "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
-131.0731    294735.0    "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
-132.08089   1629425.0   "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-133.08878   1053467.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
-134.09659   2186175.0   "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
-144.08099   390383.0    "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
-145.08881   2412390.0   "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
-146.09682   729220.0    "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
-147.10434   123350.0
-148.11217   2255058.0   "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
-150.09151   223495.0    "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
-158.0966    105904.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
-160.11201   8036024.0   "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
-162.12798   1800051.0   "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
-164.10716   139534.0    "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
-192.13879   614235.0    "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
-220.13348   136200.0    "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
-
+91.05441	81742.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.06991	446715.0	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+117.0574	85397.0	"Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.06519	181419.0	"Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.0857	203031.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081	86040.0	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.08883	168662.0	"Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False"
+130.06528	459915.0	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.0731	294735.0	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08089	1629425.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878	1053467.0	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+134.09659	2186175.0	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+144.08099	390383.0	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.08881	2412390.0	"Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False"
+146.09682	729220.0	"Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.10434	123350.0
+148.11217	2255058.0	"Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+150.09151	223495.0	"Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True"
+158.0966	105904.0	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+160.11201	8036024.0	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+162.12798	1800051.0	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+164.10716	139534.0	"Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True"
+192.13879	614235.0	"Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True"
+220.13348	136200.0	"Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Myclobutanil
 SCANNUMBER: 4181
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2712,31 +2713,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-89.03882    46919.0     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-98.99973    29039.0     "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-115.05431   84807.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.06212   93918.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
-125.01308   47666.0
-125.01533   2894088.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
-128.04958   45144.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
-130.06528   66651.0     "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
-137.01562   42490.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-149.01559   47429.0     "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
-150.0106    90969.0     "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
-151.03107   531808.0    "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
-153.06992   32172.0     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
-164.02652   222253.0    "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
-166.04185   38601.0     "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
-168.09337   31175.0
-175.03131   41390.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
-178.04208   93247.0     "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
-
+89.03882	46919.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.99973	29039.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+115.05431	84807.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06212	93918.0	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01308	47666.0
+125.01533	2894088.0	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+128.04958	45144.0	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+130.06528	66651.0	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+137.01562	42490.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+149.01559	47429.0	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.0106	90969.0	"Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True"
+151.03107	531808.0	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+153.06992	32172.0	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+164.02652	222253.0	"Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True"
+166.04185	38601.0	"Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True"
+168.09337	31175.0
+175.03131	41390.0	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+178.04208	93247.0	"Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
+
+COMPOUND_NAME: Oxadixyl
 SCANNUMBER: 3029
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2747,20 +2748,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-102.05517   448694.0    "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
-132.08089   139055.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-133.08878   111093.0    "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
-160.07613   49235.0     "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
-192.10234   94587.0     "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
-219.11325   4470994.0   "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
-279.13367   216370.0    "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
-
+102.05517	448694.0	"Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
+132.08089	139055.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878	111093.0	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+160.07613	49235.0	"Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
+192.10234	94587.0	"Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
+219.11325	4470994.0	"Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True"
+279.13367	216370.0	"Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Prochloraz
 SCANNUMBER: 7968
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2771,16 +2772,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-265.95453   2776909.0   "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
-308.00125   53942956.0  "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
-376.03964   3704219.0   "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
-
+265.95453	2776909.0	"Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True"
+308.00125	53942956.0	"Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True"
+376.03964	3704219.0	"Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Prometon_1
 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2791,29 +2792,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1248785.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
-86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    2045746.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
-97.03974    2776563.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
-99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    223643.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
-114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
-128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
-138.07761   783556.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
-142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
-168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
-
+85.05116	254026.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785.0	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511	7693232.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746.0	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974	2776563.0	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665	1175450.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	496522.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643.0	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+114.06643	4195590.0	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
+128.08185	3094754.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761	783556.0	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+142.07253	19868644.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881	278497.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12296676.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	1858746.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Prometon_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2824,35 +2825,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
-86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    3992152.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
-97.03974    3296917.0   "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
-99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    143123.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
-113.0825    152844.0    "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
-114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
-125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
-127.09787   169642.0    "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
-128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
-129.0112    167032.0
-138.07761   953215.0    "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
-142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
-153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
-168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
-226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
-
+85.05116	203704.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800.0	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511	4360152.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152.0	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974	3296917.0	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665	489124.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	311190.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123.0	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+113.0825	152844.0	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+114.06643	5615716.0	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True"
+125.0461	170765.0	"Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True"
+127.09787	169642.0	"Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True"
+128.08185	4145137.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112	167032.0
+138.07761	953215.0	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+142.07253	8482599.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755	208846.0	"Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
+168.0881	343548.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12923365.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	137608.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615	243943.0	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Pymetrozine
 SCANNUMBER: 1328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2863,15 +2864,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-96.04461    383408.0    "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
-105.04506   15166273.0  "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
-
+96.04461	383408.0	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+105.04506	15166273.0	"Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Pyracarbolid
 SCANNUMBER: 3243
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2882,21 +2883,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04956    222486.0
-95.04928    559755.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
-97.02871    2882447.0   "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
-97.06489    514552.0    "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
-105.04477   279492.0
-107.04936   2653095.0   "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
-115.03907   949155.0
-125.05998   14590636.0  "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
-
+92.04956	222486.0
+95.04928	559755.0	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True"
+97.02871	2882447.0	"Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True"
+97.06489	514552.0	"Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True"
+105.04477	279492.0
+107.04936	2653095.0	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+115.03907	949155.0
+125.05998	14590636.0	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+
+COMPOUND_NAME: Pyrimethanil
 SCANNUMBER: 3684
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2907,56 +2908,56 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
-91.05441    269141.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-92.0498     1006183.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     798806.0    "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-95.04928    864623.0
-105.04505   538940.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-107.06065   6806452.0   "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
-115.05464   651194.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.0497    189558.0    "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
-117.0574    297627.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-118.05279   470418.0    "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
-118.06519   941436.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-119.06059   1862863.0   "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
-125.07124   2658422.0
-129.07021   373721.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-131.06062   510426.0    "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
-132.08089   163131.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-139.05466   180641.0    "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
-140.0497    332716.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
-141.05769   348146.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
-142.06525   1271766.0   "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
-143.06068   2584610.0   "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
-143.07307   643411.0    "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
-154.06532   150404.0    "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
-155.06065   150810.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-156.06825   358067.0    "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
-156.08081   843618.0    "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
-158.08434   235445.0    "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
-158.0966    250403.0    "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
-159.09198   1057014.0   "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
-166.06538   692025.0    "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
-167.07332   885398.0
-168.06824   6869380.0   "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
-173.10771   334158.0    "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
-173.50755   193551.0
-181.07629   2021052.0   "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
-182.08163   471666.0
-182.08427   7602030.0   "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
-183.09206   8147444.0   "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
-184.08679   232595.0    "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
-185.09505   609372.0
-198.10313   499158.0    "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
-199.11044   154902.0
-200.11862   13352280.0  "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
-
+91.05441	269141.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0498	1006183.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	798806.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+95.04928	864623.0
+105.04505	538940.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.06065	6806452.0	"Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True"
+115.05464	651194.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	189558.0	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	297627.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.05279	470418.0	"Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False"
+118.06519	941436.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.06059	1862863.0	"Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True"
+125.07124	2658422.0
+129.07021	373721.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.06062	510426.0	"Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True"
+132.08089	163131.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+139.05466	180641.0	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.0497	332716.0	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	348146.0	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525	1271766.0	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	2584610.0	"Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True"
+143.07307	643411.0	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+154.06532	150404.0	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	150810.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06825	358067.0	"Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False"
+156.08081	843618.0	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+158.08434	235445.0	"Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False"
+158.0966	250403.0	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+159.09198	1057014.0	"Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True"
+166.06538	692025.0	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.07332	885398.0
+168.06824	6869380.0	"Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False"
+173.10771	334158.0	"Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True"
+173.50755	193551.0
+181.07629	2021052.0	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+182.08163	471666.0
+182.08427	7602030.0	"Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
+183.09206	8147444.0	"Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
+184.08679	232595.0	"Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True"
+185.09505	609372.0
+198.10313	499158.0	"Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
+199.11044	154902.0
+200.11862	13352280.0	"Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Pyriproxyfen
 SCANNUMBER: 10159
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -2967,34 +2968,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-91.05465    1995486.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-95.04953    2794273.0   "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-96.04461    57722984.0  "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
-105.04505   1487815.0
-105.0702    2138528.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-115.05464   2166874.0   "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-119.04944   13154060.0  "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
-128.06239   2789226.0   "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.07021   18069414.0  "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-133.06531   2250340.0   "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
-134.07285   5007071.0   "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
-141.07028   4802710.0   "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
-153.07043   578116.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
-155.06065   601649.0
-157.06509   3489445.0   "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
-170.07298   834102.0
-181.06517   682957.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
-185.05991   13867037.0  "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
-186.06801   602621.0
-194.07315   653455.0    "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
-199.07576   804230.0    "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
-
+91.05465	1995486.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04953	2794273.0	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+96.04461	57722984.0	"Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True"
+105.04505	1487815.0
+105.0702	2138528.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05464	2166874.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04944	13154060.0	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+128.06239	2789226.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	18069414.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+133.06531	2250340.0	"Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07285	5007071.0	"Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False"
+141.07028	4802710.0	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+153.07043	578116.0	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+155.06065	601649.0
+157.06509	3489445.0	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+170.07298	834102.0
+181.06517	682957.0	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+185.05991	13867037.0	"Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True"
+186.06801	602621.0
+194.07315	653455.0	"Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
+199.07576	804230.0	"Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Mepronil
 SCANNUMBER: 5448
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3005,21 +3006,21 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-91.05465    4818532.0   "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-107.04936   268915.0    "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
-108.0449    232011.0    "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
-109.0651    1528311.0   "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
-111.04436   177960.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-119.04979   16405699.0  "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
-119.0592    353581.0
-136.03949   166339.0    "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
-
+91.05465	4818532.0	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+107.04936	268915.0	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True"
+108.0449	232011.0	"Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True"
+109.0651	1528311.0	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True"
+111.04436	177960.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+119.04979	16405699.0	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+119.0592	353581.0
+136.03949	166339.0	"Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Spiroxamine_2
 SCANNUMBER: 3190
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3030,17 +3031,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-100.11219   10585697.0  "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
-102.09142   415934.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
-126.12786   286929.0    "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
-144.13857   10367585.0  "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
-
+100.11219	10585697.0	"Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
+102.09142	415934.0	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
+126.12786	286929.0	"Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+144.13857	10367585.0	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Tebufenpyrad
 SCANNUMBER: 8797
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3051,30 +3052,30 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-90.01088    682936.0    "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
-91.05441    694638.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-105.0702    2926113.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-107.08593   482744.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
-117.02172   17275010.0  "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
-117.06997   1213127.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
-119.0857    4335492.0   "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
-130.02946   271510.0    "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
-131.08559   179894.0    "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
-132.09351   4494128.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
-145.05318   15327344.0  "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
-145.10149   224176.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
-147.11679   8812113.0   "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
-171.03239   1499108.0   "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
-188.05853   456215.0    "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
-200.05861   396435.0    "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
-334.16821   933979.0    "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
-
+90.01088	682936.0	"Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
+91.05441	694638.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.0702	2926113.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08593	482744.0	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+117.02172	17275010.0	"Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True"
+117.06997	1213127.0	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.0857	4335492.0	"Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True"
+130.02946	271510.0	"Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
+131.08559	179894.0	"Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.09351	4494128.0	"Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+145.05318	15327344.0	"Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True"
+145.10149	224176.0	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11679	8812113.0	"Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+171.03239	1499108.0	"Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True"
+188.05853	456215.0	"Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True"
+200.05861	396435.0	"Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True"
+334.16821	933979.0	"Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Terbumeton_1
 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3085,29 +3086,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
-86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
-97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-114.06643   4195590.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
-128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
-138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
-142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
-168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
-
+85.05116	254026.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785.0	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511	7693232.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974	2776563.0	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665	1175450.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	496522.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643	4195590.0	"Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
+128.08185	3094754.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761	783556.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253	19868644.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881	278497.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12296676.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	1858746.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Terbumeton_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3118,35 +3119,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1795800.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
-86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
-97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
-114.06643   5615716.0   "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
-125.0461    170765.0    "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
-127.09787   169642.0    "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
-128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
-129.0112    167032.0
-138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
-142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
-153.07755   208846.0    "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
-168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
-226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
-
+85.05116	203704.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800.0	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511	4360152.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974	3296917.0	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665	489124.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	311190.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	152844.0	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
+114.06643	5615716.0	"Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True"
+125.0461	170765.0	"Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True"
+127.09787	169642.0	"Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
+128.08185	4145137.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112	167032.0
+138.07761	953215.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253	8482599.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755	208846.0	"Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True"
+168.0881	343548.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12923365.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	137608.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615	243943.0	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Triadimefon
 SCANNUMBER: 4753
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3157,47 +3158,47 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-91.05441    220380.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-93.03366    110759.0    "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
-94.04145    226678.0    "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
-95.04928    293143.0    "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-98.99973    2161492.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-103.03109   47635.0     "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
-105.04505   158971.0    "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-107.04936   77343.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
-109.0651    56624.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
-110.03504   91263.0     "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
-110.99978   78358.0     "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
-111.04436   239293.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-113.0154    1133437.0   "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-119.04944   129126.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
-119.06059   60561.0     "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
-120.05734   170448.0    "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
-121.03985   123630.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
-125.01533   88037.0     "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
-126.99488   4331208.0   "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
-127.03099   234800.0    "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
-129.01041   2984985.0   "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
-133.10155   53571.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
-137.01562   52817.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-139.00583   1903109.0   "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-141.0105    4051184.0   "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
-146.07265   75724.0     "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
-147.08089   154110.0    "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
-155.02592   1609516.0   "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
-159.02092   270169.0    "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
-161.09631   105167.0    "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
-173.50877   58953.0
-175.07544   124355.0    "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
-190.09877   46793.0     "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
-197.073     124633.0    "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
-
+91.05441	220380.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.03366	110759.0	"Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+94.04145	226678.0	"Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04928	293143.0	"Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+98.99973	2161492.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.03109	47635.0	"Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
+105.04505	158971.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.04936	77343.0	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+109.0651	56624.0	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.03504	91263.0	"Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True"
+110.99978	78358.0	"Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True"
+111.04436	239293.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+113.0154	1133437.0	"Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+119.04944	129126.0	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059	60561.0	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.05734	170448.0	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.03985	123630.0	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+125.01533	88037.0	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.99488	4331208.0	"Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True"
+127.03099	234800.0	"Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
+129.01041	2984985.0	"Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True"
+133.10155	53571.0	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+137.01562	52817.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.00583	1903109.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.0105	4051184.0	"Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True"
+146.07265	75724.0	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+147.08089	154110.0	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+155.02592	1609516.0	"Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
+159.02092	270169.0	"Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
+161.09631	105167.0	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+173.50877	58953.0
+175.07544	124355.0	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
+190.09877	46793.0	"Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False"
+197.073	124633.0	"Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
+
+COMPOUND_NAME: Trifloxystrobin
 SCANNUMBER: 8085
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3208,33 +3209,33 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
-89.03905    311273.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-91.05465    552137.0    "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-105.07049   281496.0    "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
-116.05004   3644672.0   "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
-117.05774   1059431.0   "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
-118.06553   996646.0    "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
-119.04944   261371.0    "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
-130.06567   752094.0    "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
-131.07352   3968814.0   "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
-132.04504   549533.0    "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
-132.08128   1313192.0   "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
-134.06033   476020.0    "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
-145.02644   9201794.0   "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
-146.06033   1786913.0   "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
-147.06844   435652.0    "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
-161.0475    625467.0
-163.03706   449951.0    "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
-173.03255   3885334.0   "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
-186.05302   16153518.0  "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
-206.08214   362046.0    "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
-
+89.03905	311273.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05465	552137.0	"Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+105.07049	281496.0	"Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
+116.05004	3644672.0	"Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True"
+117.05774	1059431.0	"Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False"
+118.06553	996646.0	"Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True"
+119.04944	261371.0	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+130.06567	752094.0	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.07352	3968814.0	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504	549533.0	"Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True"
+132.08128	1313192.0	"Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
+134.06033	476020.0	"Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True"
+145.02644	9201794.0	"Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True"
+146.06033	1786913.0	"Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True"
+147.06844	435652.0	"Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False"
+161.0475	625467.0
+163.03706	449951.0	"Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
+173.03255	3885334.0	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+186.05302	16153518.0	"Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True"
+206.08214	362046.0	"Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
+
+COMPOUND_NAME: Zoxamide
 SCANNUMBER: 7511
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3245,20 +3246,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-122.99966   189624.0    "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
-158.97681   2350836.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-160.99211   84080.0     "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
-176.98717   132424.0    "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
-186.97179   7551578.0   "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
-186.98138   1310863.0
-203.99802   105210.0    "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
-
+122.99966	189624.0	"Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
+158.97681	2350836.0	"Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+160.99211	84080.0	"Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True"
+176.98717	132424.0	"Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True"
+186.97179	7551578.0	"Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
+186.98138	1310863.0
+203.99802	105210.0	"Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Quinoxyfen
 SCANNUMBER: 10658
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3269,41 +3270,41 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
-113.04024   951160.0    "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
-123.00003   519051.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-123.03591   2234640.0
-133.05254   505534.0    "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
-150.01109   1173838.0   "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
-162.01112   4388227.0   "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
-168.02145   1536952.0   "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
-178.01723   957090.0
-183.97221   586345.0    "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
-184.97952   1042789.0   "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
-196.98022   34758736.0  "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
-209.06372   991608.0
-210.0717    743797.0    "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
-212.97452   543051.0
-213.98238   16892596.0  "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
-217.02182   350576.0    "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
-219.02536   368183.0    "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
-225.03487   908834.0
-237.05934   2476225.0
-238.06659   390133.0    "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
-244.03317   3467599.0   "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
-245.04095   5069296.0
-253.02917   653474.0
-254.03786   417640.0    "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
-272.02798   14312807.0  "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
-280.00934   1380984.0   "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
-287.99789   1053238.0   "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
-308.00415   16622164.0  "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
-
+113.04024	951160.0	"Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True"
+123.00003	519051.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+123.03591	2234640.0
+133.05254	505534.0	"Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
+150.01109	1173838.0	"Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
+162.01112	4388227.0	"Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True"
+168.02145	1536952.0	"Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
+178.01723	957090.0
+183.97221	586345.0	"Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
+184.97952	1042789.0	"Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
+196.98022	34758736.0	"Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False"
+209.06372	991608.0
+210.0717	743797.0	"Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
+212.97452	543051.0
+213.98238	16892596.0	"Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True"
+217.02182	350576.0	"Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
+219.02536	368183.0	"Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
+225.03487	908834.0
+237.05934	2476225.0
+238.06659	390133.0	"Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True"
+244.03317	3467599.0	"Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
+245.04095	5069296.0
+253.02917	653474.0
+254.03786	417640.0	"Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True"
+272.02798	14312807.0	"Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True"
+280.00934	1380984.0	"Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
+287.99789	1053238.0	"Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True"
+308.00415	16622164.0	"Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Rotenone
 SCANNUMBER: 10564
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3314,131 +3315,131 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
-91.05441    20240.0     "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-94.04169    8976.0      "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
-95.04953    15733.0     "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
-96.05724    5644.0      "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
-103.05439   9409.0      "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-105.04505   12948.0
-105.0702    18947.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-107.04936   14407.0     "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
-108.05726   28276.0     "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
-109.0651    27746.0     "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
-115.05464   7748.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-118.04178   6690.0      "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
-119.04944   11358.0     "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
-119.0857    16350.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-121.06523   31422.0     "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
-122.03665   11422.0     "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
-123.04434   5563.0      "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
-124.05232   66924.0     "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
-125.05998   10770.0     "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
-128.06239   12472.0     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.07021   21798.0     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-131.04935   9618.0      "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
-132.05725   6374.0      "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
-133.02864   9569.0      "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
-133.06488   59218.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
-135.04427   48791.0     "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
-135.08092   12734.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
-136.05228   31669.0     "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
-137.05997   22461.0     "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
-139.07579   190263.0    "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
-141.07028   6275.0      "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
-142.07797   14608.0
-143.08594   13615.0     "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
-144.05733   5067.0
-145.0649    8486.0      "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
-147.04451   61525.0     "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
-147.08089   94625.0     "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
-148.0522    39063.0     "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
-149.02341   19610.0     "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
-149.06003   21143.0     "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
-150.06783   16274.0     "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
-151.03905   10391.0     "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
-151.07541   203001.0    "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
-152.04688   7942.0      "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
-152.06248   13044.0
-153.05467   9160.0      "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
-155.0705    50109.0     "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
-155.08604   5247.0      "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
-157.06509   11481.0     "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
-157.10156   7250.0      "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
-159.0446    58047.0     "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
-160.05222   12860.0     "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
-161.02338   80194.0     "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
-161.0601    108267.0    "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
-161.09631   10911.0     "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
-162.0676    99660.0     "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
-163.03929   24087.0     "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
-163.07561   12092.0     "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
-164.04738   8000.0      "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
-165.05518   11042.0     "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
-165.06599   31937.0
-165.09103   67666.0     "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
-167.03391   16070.0     "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
-167.07042   68033.0     "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
-167.08607   14650.0
-169.06497   20549.0     "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
-170.07298   47466.0
-171.0444    8000.0      "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
-171.08104   35499.0     "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
-173.06004   17137.0     "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
-174.06767   6932.0      "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
-175.03938   17059.0     "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
-175.07544   21766.0     "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
-176.04684   21189.0     "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
-177.05479   232262.0    "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
-178.05867   5911.0
-178.0625    25475.0     "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
-179.07047   162479.0    "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
-181.04948   12121.0     "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
-183.08076   4979.0      "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
-185.05991   48654.0     "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
-185.09641   26209.0     "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
-187.03905   10827.0     "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
-188.04747   5292.0
-189.05499   13091.0     "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
-189.09126   53174.0     "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
-191.07039   460509.0    "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
-192.07661   134602.0
-192.07805   420800.0
-193.04977   5384.0      "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
-193.0865    52606.0     "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
-195.08057   343831.0    "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
-197.05963   10859.0     "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
-198.06796   244073.0    "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
-199.07576   11375.0     "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
-201.09085   5454.0      "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
-203.07065   271508.0    "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
-205.0499    11121.0     "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
-211.07547   11767.0     "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
-213.05545   8031.0      "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
-213.09134   496635.0    "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
-219.06538   18652.0     "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
-220.07301   15899.0
-223.07542   20667.0     "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
-226.06303   9493.0      "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
-229.08595   8069.0      "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
-241.08595   34858.0     "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
-309.07611   9652.0      "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
-319.09708   7916.0      "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
-321.11215   19786.0     "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
-331.09756   10399.0     "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
-333.11328   6140.0      "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
-334.08463   6723.0
-335.12769   6532.0      "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
-337.1073    11225.0     "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
-347.091     7782.0      "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
-349.10764   9303.0      "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
-377.13797   5836.0      "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
-
+91.05441	20240.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+94.04169	8976.0	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953	15733.0	"Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True"
+96.05724	5644.0	"Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
+103.05439	9409.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505	12948.0
+105.0702	18947.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936	14407.0	"Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+108.05726	28276.0	"Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False"
+109.0651	27746.0	"Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True"
+115.05464	7748.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.04178	6690.0	"Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False"
+119.04944	11358.0	"Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True"
+119.0857	16350.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06523	31422.0	"Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True"
+122.03665	11422.0	"Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False"
+123.04434	5563.0	"Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True"
+124.05232	66924.0	"Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False"
+125.05998	10770.0	"Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True"
+128.06239	12472.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	21798.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.04935	9618.0	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05725	6374.0	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
+133.02864	9569.0	"Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True"
+133.06488	59218.0	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.04427	48791.0	"Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True"
+135.08092	12734.0	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.05228	31669.0	"Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False"
+137.05997	22461.0	"Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True"
+139.07579	190263.0	"Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True"
+141.07028	6275.0	"Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True"
+142.07797	14608.0
+143.08594	13615.0	"Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True"
+144.05733	5067.0
+145.0649	8486.0	"Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True"
+147.04451	61525.0	"Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True"
+147.08089	94625.0	"Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True"
+148.0522	39063.0	"Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False"
+149.02341	19610.0	"Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True"
+149.06003	21143.0	"Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True"
+150.06783	16274.0	"Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
+151.03905	10391.0	"Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True"
+151.07541	203001.0	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
+152.04688	7942.0	"Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False"
+152.06248	13044.0
+153.05467	9160.0	"Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True"
+155.0705	50109.0	"Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True"
+155.08604	5247.0	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.06509	11481.0	"Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True"
+157.10156	7250.0	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+159.0446	58047.0	"Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True"
+160.05222	12860.0	"Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False"
+161.02338	80194.0	"Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True"
+161.0601	108267.0	"Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True"
+161.09631	10911.0	"Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True"
+162.0676	99660.0	"Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False"
+163.03929	24087.0	"Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True"
+163.07561	12092.0	"Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True"
+164.04738	8000.0	"Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False"
+165.05518	11042.0	"Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True"
+165.06599	31937.0
+165.09103	67666.0	"Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True"
+167.03391	16070.0	"Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
+167.07042	68033.0	"Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True"
+167.08607	14650.0
+169.06497	20549.0	"Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True"
+170.07298	47466.0
+171.0444	8000.0	"Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True"
+171.08104	35499.0	"Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True"
+173.06004	17137.0	"Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True"
+174.06767	6932.0	"Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False"
+175.03938	17059.0	"Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
+175.07544	21766.0	"Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True"
+176.04684	21189.0	"Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
+177.05479	232262.0	"Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
+178.05867	5911.0
+178.0625	25475.0	"Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False"
+179.07047	162479.0	"Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True"
+181.04948	12121.0	"Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
+183.08076	4979.0	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+185.05991	48654.0	"Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True"
+185.09641	26209.0	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+187.03905	10827.0	"Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True"
+188.04747	5292.0
+189.05499	13091.0	"Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True"
+189.09126	53174.0	"Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True"
+191.07039	460509.0	"Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True"
+192.07661	134602.0
+192.07805	420800.0
+193.04977	5384.0	"Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True"
+193.0865	52606.0	"Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True"
+195.08057	343831.0	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+197.05963	10859.0	"Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True"
+198.06796	244073.0	"Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False"
+199.07576	11375.0	"Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True"
+201.09085	5454.0	"Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True"
+203.07065	271508.0	"Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True"
+205.0499	11121.0	"Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True"
+211.07547	11767.0	"Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True"
+213.05545	8031.0	"Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True"
+213.09134	496635.0	"Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True"
+219.06538	18652.0	"Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True"
+220.07301	15899.0
+223.07542	20667.0	"Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True"
+226.06303	9493.0	"Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False"
+229.08595	8069.0	"Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True"
+241.08595	34858.0	"Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True"
+309.07611	9652.0	"Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True"
+319.09708	7916.0	"Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
+321.11215	19786.0	"Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
+331.09756	10399.0	"Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True"
+333.11328	6140.0	"Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True"
+334.08463	6723.0
+335.12769	6532.0	"Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True"
+337.1073	11225.0	"Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True"
+347.091	7782.0	"Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True"
+349.10764	9303.0	"Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True"
+377.13797	5836.0	"Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Secbumeton_1
 SCANNUMBER: 2214
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3449,29 +3450,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1248785.0   "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
-86.03511    7693232.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    2045746.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
-97.03974    2776563.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-99.06665    1175450.0   "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   9824308.0   "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   496522.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    223643.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-114.06643   4195590.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
-128.08185   3094754.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
-138.07761   783556.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
-142.07253   19868644.0  "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
-168.0881    278497.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12296676.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   1858746.0   "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
-
+85.05116	254026.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785.0	"Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True"
+86.03511	7693232.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974	2776563.0	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665	1175450.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	496522.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643	4195590.0	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+128.08185	3094754.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+138.07761	783556.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253	19868644.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+168.0881	278497.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12296676.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	1858746.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Secbumeton_2
 SCANNUMBER: 2376
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3482,35 +3483,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0    "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-85.07622    1795800.0   "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
-86.03511    4360152.0   "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
-96.05572    3992152.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
-97.03974    3296917.0   "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-99.06665    489124.0    "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
-100.05066   11922340.0  "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
-110.04619   311190.0    "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    143123.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-113.0825    152844.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
-114.06643   5615716.0   "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
-125.0461    170765.0    "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
-127.09787   169642.0    "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
-128.08185   4145137.0   "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
-129.0112    167032.0
-138.07761   953215.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
-142.07253   8482599.0   "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
-153.07755   208846.0    "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
-168.0881    343548.0    "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
-170.10394   12923365.0  "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
-184.11964   137608.0    "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
-226.16615   243943.0    "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
-
+85.05116	203704.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800.0	"Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+86.03511	4360152.0	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.03974	3296917.0	"Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+99.06665	489124.0	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340.0	"Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+110.04619	311190.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	152844.0	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True"
+114.06643	5615716.0	"Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+125.0461	170765.0	"Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True"
+127.09787	169642.0	"Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True"
+128.08185	4145137.0	"Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True"
+129.0112	167032.0
+138.07761	953215.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+142.07253	8482599.0	"Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07755	208846.0	"Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True"
+168.0881	343548.0	"Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True"
+170.10394	12923365.0	"Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True"
+184.11964	137608.0	"Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+226.16615	243943.0	"Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Spiroxamine_1
 SCANNUMBER: 3100
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3521,17 +3522,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-100.11219   3396827.0   "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
-102.09142   137060.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
-126.12786   85740.0     "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
-144.13857   3215019.0   "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
-
+100.11219	3396827.0	"Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True"
+102.09142	137060.0	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True"
+126.12786	85740.0	"Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True"
+144.13857	3215019.0	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Acibenzolar-S-methyl
 SCANNUMBER: 6504
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3542,32 +3543,32 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
-90.96726    85952.0     "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
-91.05441    657143.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-95.04928    118440.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-96.00319    401311.0
-104.02592   176500.0    "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
-105.04505   89136.0     "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
-106.99528   418903.0    "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
-108.00302   780675.0
-109.0107    470651.0    "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
-111.02646   108320.0    "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
-121.01091   958564.0    "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
-122.01855   285730.0
-134.99037   663158.0    "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
-135.99904   120240.0
-136.00926   5947453.0
-139.97499   2000969.0
-152.98305   216362.0    "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
-167.97003   464522.0
-210.99977   327401.0    "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
-
+90.96726	85952.0	"Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
+91.05441	657143.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04928	118440.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.00319	401311.0
+104.02592	176500.0	"Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False"
+105.04505	89136.0	"Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+106.99528	418903.0	"Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True"
+108.00302	780675.0
+109.0107	470651.0	"Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+111.02646	108320.0	"Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True"
+121.01091	958564.0	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+122.01855	285730.0
+134.99037	663158.0	"Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True"
+135.99904	120240.0
+136.00926	5947453.0
+139.97499	2000969.0
+152.98305	216362.0	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+167.97003	464522.0
+210.99977	327401.0	"Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
+
+COMPOUND_NAME: Bupirimate
 SCANNUMBER: 3267
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3578,68 +3579,68 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
-86.07153    235598.0    "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
-93.07003    108137.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
-95.06072    255743.0    "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
-95.08585    244503.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
-96.04461    1438629.0   "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
-96.08099    127976.0    "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
-97.03999    368735.0    "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-98.06032    1406789.0   "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
-107.07314   137145.0    "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
-108.01175   7604676.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
-109.0761    227922.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
-110.06014   169356.0    "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
-110.0716    162792.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-110.09671   354193.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
-120.081     147452.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
-122.07138   411681.0    "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
-122.09673   123475.0    "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
-123.05569   195728.0    "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
-123.09197   115035.0    "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
-124.06344   181991.0
-136.0872    149699.0    "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
-137.05867   120788.0
-137.09485   160672.0
-138.06628   1098460.0   "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
-138.09154   233604.0    "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
-138.10286   398553.0    "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
-139.07446   1057776.0
-139.12334   148466.0    "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
-140.10709   5071826.0   "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
-148.08701   244501.0    "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
-150.10286   2737236.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
-151.07442   131788.0
-151.11079   210989.0
-151.12326   149447.0    "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
-152.08211   600122.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
-164.08234   442472.0    "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
-165.08989   1444691.0
-165.10242   2298446.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
-166.09755   10809536.0  "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
-167.10577   1006139.0
-179.12965   335810.0    "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
-180.11362   538952.0    "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
-180.14995   435438.0    "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
-182.12912   1149384.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
-191.11787   124435.0    "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
-192.14951   246681.0    "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
-193.13402   1395706.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
-194.12903   1925937.0   "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
-208.14435   1874942.0   "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
-209.17653   127377.0    "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
-210.15997   6891096.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
-224.17574   413548.0    "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
-237.20732   1204267.0   "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
-262.08615   349666.0
-272.10626   143082.0    "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
-
+86.07153	235598.0	"Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True"
+93.07003	108137.0	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.06072	255743.0	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+95.08585	244503.0	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.04461	1438629.0	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+96.08099	127976.0	"Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
+97.03999	368735.0	"Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+98.06032	1406789.0	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+107.07314	137145.0	"Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
+108.01175	7604676.0	"Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+109.0761	227922.0	"Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06014	169356.0	"Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True"
+110.0716	162792.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+110.09671	354193.0	"Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
+120.081	147452.0	"Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
+122.07138	411681.0	"Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
+122.09673	123475.0	"Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
+123.05569	195728.0	"Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
+123.09197	115035.0	"Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True"
+124.06344	181991.0
+136.0872	149699.0	"Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
+137.05867	120788.0
+137.09485	160672.0
+138.06628	1098460.0	"Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True"
+138.09154	233604.0	"Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True"
+138.10286	398553.0	"Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
+139.07446	1057776.0
+139.12334	148466.0	"Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True"
+140.10709	5071826.0	"Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+148.08701	244501.0	"Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+150.10286	2737236.0	"Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+151.07442	131788.0
+151.11079	210989.0
+151.12326	149447.0	"Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True"
+152.08211	600122.0	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
+164.08234	442472.0	"Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True"
+165.08989	1444691.0
+165.10242	2298446.0	"Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True"
+166.09755	10809536.0	"Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577	1006139.0
+179.12965	335810.0	"Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
+180.11362	538952.0	"Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True"
+180.14995	435438.0	"Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True"
+182.12912	1149384.0	"Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
+191.11787	124435.0	"Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True"
+192.14951	246681.0	"Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
+193.13402	1395706.0	"Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
+194.12903	1925937.0	"Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True"
+208.14435	1874942.0	"Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True"
+209.17653	127377.0	"Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
+210.15997	6891096.0	"Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
+224.17574	413548.0	"Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
+237.20732	1204267.0	"Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
+262.08615	349666.0
+272.10626	143082.0	"Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
+
+COMPOUND_NAME: Buprofezin
 SCANNUMBER: 5627
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3650,20 +3651,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-86.06017    3955916.0   "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
-95.04928    722739.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-102.03746   765607.0    "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
-102.99629   1020337.0   "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
-106.06516   49438552.0  "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
-145.04333   786651.0    "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
-208.05412   1036458.0   "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
-
+86.06017	3955916.0	"Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True"
+95.04928	722739.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.03746	765607.0	"Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True"
+102.99629	1020337.0	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
+106.06516	49438552.0	"Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+145.04333	786651.0	"Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True"
+208.05412	1036458.0	"Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Carboxin
 SCANNUMBER: 2650
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3674,34 +3675,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-86.99005    83162.0     "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
-89.00569    35962.0     "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
-92.0498     113299.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-93.0575     2928372.0   "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
-94.06519    52720.0
-95.04928    67153.0     "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
-99.02643    59993.0     "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
-104.04956   151593.0    "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
-105.04476   45581.0
-115.02152   31967.0     "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
-120.04463   57401.0     "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
-124.02155   960327.0    "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
-128.04956   63924.0     "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
-132.04463   580531.0    "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
-138.03711   35055.0     "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
-143.01614   2499380.0   "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
-146.06033   163428.0    "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
-148.02174   69210.0     "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
-162.03714   126130.0    "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
-165.02444   140508.0
-166.03207   97516.0     "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
-
+86.99005	83162.0	"Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
+89.00569	35962.0	"Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True"
+92.0498	113299.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+93.0575	2928372.0	"Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False"
+94.06519	52720.0
+95.04928	67153.0	"Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True"
+99.02643	59993.0	"Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True"
+104.04956	151593.0	"Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True"
+105.04476	45581.0
+115.02152	31967.0	"Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True"
+120.04463	57401.0	"Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+124.02155	960327.0	"Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True"
+128.04956	63924.0	"Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
+132.04463	580531.0	"Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+138.03711	35055.0	"Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
+143.01614	2499380.0	"Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
+146.06033	163428.0	"Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True"
+148.02174	69210.0	"Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True"
+162.03714	126130.0	"Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True"
+165.02444	140508.0
+166.03207	97516.0	"Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
+
+COMPOUND_NAME: Clethodim_1
 SCANNUMBER: 4128
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3712,106 +3713,106 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
-89.0422     26517.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
-91.05441    49957.0     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-92.04956    6055.0
-93.0575     11783.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
-93.07003    33788.0     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
-94.06519    21009.0
-95.04928    65958.0     "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
-95.0856     11343.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
-96.04461    77264.0     "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
-98.06032    83926.0     "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
-103.05439   27407.0     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-105.04505   6981.0
-105.07019   30263.0     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-106.06516   86354.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-107.04936   34964.0     "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
-107.08563   8621.0      "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
-108.0446    28107.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
-108.08108   167346.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
-109.0651    32723.0     "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
-110.06014   31720.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
-110.09671   12453.0     "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
-111.04435   12775.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
-111.06791   6651.0
-114.05498   7671.0      "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
-114.0916    11353.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
-115.0543    6778.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-117.05739   8001.0      "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-117.06997   20495.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
-118.06519   20951.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-119.04944   18911.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
-119.06059   9053.0
-119.0857    23128.0     "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-120.04463   7579.0      "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
-120.081     8457.0      "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
-121.06487   56724.0     "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
-122.06016   65198.0     "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
-122.09673   13384.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
-123.04433   7289.0      "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
-124.03934   5264.0      "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
-124.07605   20748.0     "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
-127.02138   23658.0     "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
-128.06201   5671.0      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.07021   5839.0      "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-131.0731    6698.0      "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
-131.08559   5362.0      "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
-132.08089   18560.0     "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-133.06488   10377.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
-133.10155   8105.0      "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
-134.06033   147188.0    "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
-134.09659   13221.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
-135.08049   8346.0      "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
-136.03949   70010.0     "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
-136.07568   371565.0    "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
-136.11234   9112.0      "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
-137.05997   23108.0     "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
-138.05496   9422.0      "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
-138.09154   20890.0     "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
-144.08099   5145.0      "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
-145.0649    6292.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
-146.06033   26112.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
-146.09634   7672.0      "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
-147.04402   77322.0     "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
-147.08089   12959.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
-148.0759    20412.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
-149.04733   5916.0
-149.06003   102646.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
-150.05499   6525.0      "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
-150.09151   15556.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
-150.12804   6161.0      "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
-152.07053   18217.0     "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
-158.04488   6800.0
-160.07613   16467.0     "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
-160.11201   5212.0      "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
-161.0601    8950.0      "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
-161.09631   9597.0      "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
-162.0554    6952.0      "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
-162.0914    19731.0     "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
-163.06274   15231.0     "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
-164.07106   350022.0    "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
-164.10716   16374.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
-166.08664   512799.0    "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
-166.12283   13211.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
-167.09418   26398.0     "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
-173.50754   5344.0
-178.08673   16500.0     "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
-178.12309   12987.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
-180.08443   5978.0      "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
-180.10194   6844.0      "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
-190.1227    6425.0      "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
-192.10233   16067.0     "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
-206.11787   6696.0      "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
-212.11047   16431.0     "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
-240.10542   8682.0      "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
-
+89.0422	26517.0	"Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
+91.05441	49957.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04956	6055.0
+93.0575	11783.0	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07003	33788.0	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519	21009.0
+95.04928	65958.0	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
+95.0856	11343.0	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461	77264.0	"Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
+98.06032	83926.0	"Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+103.05439	27407.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505	6981.0
+105.07019	30263.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06516	86354.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936	34964.0	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08563	8621.0	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446	28107.0	"Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
+108.08108	167346.0	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	32723.0	"Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
+110.06014	31720.0	"Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.09671	12453.0	"Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
+111.04435	12775.0	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
+111.06791	6651.0
+114.05498	7671.0	"Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True"
+114.0916	11353.0	"Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
+115.0543	6778.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05739	8001.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+117.06997	20495.0	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519	20951.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944	18911.0	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059	9053.0
+119.0857	23128.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.04463	7579.0	"Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
+120.081	8457.0	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06487	56724.0	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016	65198.0	"Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
+122.09673	13384.0	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+123.04433	7289.0	"Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True"
+124.03934	5264.0	"Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True"
+124.07605	20748.0	"Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
+127.02138	23658.0	"Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
+128.06201	5671.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	5839.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.0731	6698.0	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+131.08559	5362.0	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.08089	18560.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488	10377.0	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.10155	8105.0	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033	147188.0	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659	13221.0	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08049	8346.0	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.03949	70010.0	"Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True"
+136.07568	371565.0	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234	9112.0	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997	23108.0	"Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
+138.05496	9422.0	"Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
+138.09154	20890.0	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+144.08099	5145.0	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0649	6292.0	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033	26112.0	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09634	7672.0	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04402	77322.0	"Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
+147.08089	12959.0	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759	20412.0	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.04733	5916.0
+149.06003	102646.0	"Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.05499	6525.0	"Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True"
+150.09151	15556.0	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+150.12804	6161.0	"Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
+152.07053	18217.0	"Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
+158.04488	6800.0
+160.07613	16467.0	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+160.11201	5212.0	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+161.0601	8950.0	"Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
+161.09631	9597.0	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.0554	6952.0	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
+162.0914	19731.0	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
+163.06274	15231.0	"Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
+164.07106	350022.0	"Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
+164.10716	16374.0	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664	512799.0	"Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
+166.12283	13211.0	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418	26398.0	"Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
+173.50754	5344.0
+178.08673	16500.0	"Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True"
+178.12309	12987.0	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+180.08443	5978.0	"Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
+180.10194	6844.0	"Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
+190.1227	6425.0	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233	16067.0	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787	6696.0	"Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
+212.11047	16431.0	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542	8682.0	"Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+
+COMPOUND_NAME: Clethodim_2
 SCANNUMBER: 7016
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3822,81 +3823,81 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
-89.0422     98238.0     "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
-91.05464    171745.0    "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-93.05774    38046.0     "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
-93.07027    136004.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
-94.06543    101832.0    "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
-95.04953    227900.0    "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
-95.08585    40869.0     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
-96.04461    221541.0    "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
-98.06032    529705.0    "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
-103.05467   131256.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-105.07019   127685.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-106.06545   53082.0     "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
-107.04936   136788.0    "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
-107.08593   34588.0     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
-108.0446    65341.0     "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
-108.08108   867554.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
-109.0651    107578.0    "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
-110.06044   125419.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
-111.04435   54097.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
-111.06822   33474.0
-114.0916    70953.0     "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
-117.07031   92684.0     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
-118.06553   57896.0     "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-119.04944   77592.0     "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
-119.0857    101869.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-120.081     44118.0     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
-121.06523   314215.0    "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
-122.06016   283363.0    "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
-122.09673   58647.0     "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
-124.07605   110151.0    "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
-127.02138   108658.0    "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
-133.10155   43604.0     "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
-134.06033   82368.0     "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
-134.09659   80374.0     "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
-135.08092   42793.0     "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
-136.07613   1946515.0   "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
-136.11234   44348.0     "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
-137.05997   112159.0    "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
-138.05539   37327.0     "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
-138.09154   107538.0    "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
-146.06033   140672.0    "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
-146.09682   35123.0     "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
-147.04449   448482.0    "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
-147.06795   32058.0     "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
-147.08089   54066.0     "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
-148.0759    90038.0     "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
-149.06003   660024.0    "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
-150.09151   33706.0     "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
-152.07103   119001.0    "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
-161.0601    46725.0     "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
-161.09631   40686.0     "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
-162.09196   88271.0     "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
-163.06331   31458.0     "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
-164.07106   2144695.0   "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
-164.10716   97593.0     "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
-166.08664   3133889.0   "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
-166.12283   98337.0     "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
-167.09418   133413.0    "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
-177.07883   31343.0     "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
-178.12309   80524.0     "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
-179.09425   38320.0     "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
-180.10194   39682.0     "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
-190.1227    42958.0     "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
-192.10233   115116.0    "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
-206.11787   45529.0     "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
-208.13387   37258.0     "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
-212.11047   103531.0    "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
-240.10542   87328.0     "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
-
+89.0422	98238.0	"Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True"
+91.05464	171745.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.05774	38046.0	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07027	136004.0	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06543	101832.0	"Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
+95.04953	227900.0	"Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True"
+95.08585	40869.0	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461	221541.0	"Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True"
+98.06032	529705.0	"Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+103.05467	131256.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.07019	127685.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06545	53082.0	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936	136788.0	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08593	34588.0	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446	65341.0	"Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True"
+108.08108	867554.0	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	107578.0	"Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True"
+110.06044	125419.0	"Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+111.04435	54097.0	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True"
+111.06822	33474.0
+114.0916	70953.0	"Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True"
+117.07031	92684.0	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06553	57896.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944	77592.0	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.0857	101869.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081	44118.0	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06523	314215.0	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016	283363.0	"Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True"
+122.09673	58647.0	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+124.07605	110151.0	"Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True"
+127.02138	108658.0	"Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True"
+133.10155	43604.0	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033	82368.0	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659	80374.0	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08092	42793.0	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.07613	1946515.0	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234	44348.0	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997	112159.0	"Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True"
+138.05539	37327.0	"Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True"
+138.09154	107538.0	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+146.06033	140672.0	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09682	35123.0	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04449	448482.0	"Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
+147.06795	32058.0	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+147.08089	54066.0	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759	90038.0	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.06003	660024.0	"Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.09151	33706.0	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+152.07103	119001.0	"Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True"
+161.0601	46725.0	"Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False"
+161.09631	40686.0	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.09196	88271.0	"Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
+163.06331	31458.0	"Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False"
+164.07106	2144695.0	"Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True"
+164.10716	97593.0	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664	3133889.0	"Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True"
+166.12283	98337.0	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418	133413.0	"Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False"
+177.07883	31343.0	"Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False"
+178.12309	80524.0	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+179.09425	38320.0	"Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False"
+180.10194	39682.0	"Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True"
+190.1227	42958.0	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233	115116.0	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787	45529.0	"Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True"
+208.13387	37258.0	"Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True"
+212.11047	103531.0	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542	87328.0	"Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+
+COMPOUND_NAME: Clothianidin
 SCANNUMBER: 1358
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3907,25 +3908,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-113.01702   68898.0     "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
-131.96729   1556136.0   "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
-146.97801   24619.0     "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
-168.04659   701063.0
-169.05435   2394222.0   "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
-172.98125   33776.0
-174.9729    46060.0     "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
-203.01552   30320.0     "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
-204.02304   121736.0
-206.01546   199604.0    "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
-220.01871   34828.0
-250.01668   782407.0    "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
-
+113.01702	68898.0	"Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True"
+131.96729	1556136.0	"Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
+146.97801	24619.0	"Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True"
+168.04659	701063.0
+169.05435	2394222.0	"Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True"
+172.98125	33776.0
+174.9729	46060.0	"Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
+203.01552	30320.0	"Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True"
+204.02304	121736.0
+206.01546	199604.0	"Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
+220.01871	34828.0
+250.01668	782407.0	"Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Cyazofamid
 SCANNUMBER: 4651
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3936,27 +3937,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-108.01175   7160721.0   "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
-216.03249   215458.0    "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
-217.0407    634975.0
-218.0482    106134.0    "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
-225.11369   156877.0    "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
-226.12143   91884.0
-233.06017   429313.0    "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
-251.07034   448093.0    "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
-251.10664   310661.0
-261.09036   1553497.0   "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
-279.10236   522333.0
-325.052     1817226.0   "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
-325.14325   121241.0
-325.23611   85648.0
-
+108.01175	7160721.0	"Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+216.03249	215458.0	"Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True"
+217.0407	634975.0
+218.0482	106134.0	"Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True"
+225.11369	156877.0	"Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
+226.12143	91884.0
+233.06017	429313.0	"Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
+251.07034	448093.0	"Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
+251.10664	310661.0
+261.09036	1553497.0	"Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
+279.10236	522333.0
+325.052	1817226.0	"Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
+325.14325	121241.0
+325.23611	85648.0
+
+COMPOUND_NAME: Ethiprole
 SCANNUMBER: 2873
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3967,24 +3968,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-212.94865   522963.0    "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
-227.9595    466048.0    "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
-240.95441   720208.0    "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
-254.9706    13822754.0  "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
-263.97287   158454.0    "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
-271.93167   238242.0    "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
-288.95517   162603.0    "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
-288.96835   478467.0    "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
-315.97946   548987.0
-323.93817   233169.0    "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
-350.94952   1933706.0   "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
-
+212.94865	522963.0	"Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
+227.9595	466048.0	"Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+240.95441	720208.0	"Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+254.9706	13822754.0	"Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+263.97287	158454.0	"Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
+271.93167	238242.0	"Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
+288.95517	162603.0	"Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True"
+288.96835	478467.0	"Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
+315.97946	548987.0
+323.93817	233169.0	"Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
+350.94952	1933706.0	"Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
+
+COMPOUND_NAME: Ethofumesate
 SCANNUMBER: 3176
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -3995,23 +3996,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-121.06523   2086509.0   "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
-149.09618   158152.0    "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
-161.0601    278315.0    "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
-162.0676    51729.0     "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
-163.07561   321436.0    "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
-179.07047   102226.0    "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
-241.05281   803837.0    "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
-259.06424   3450423.0   "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
-277.07498   105295.0
-287.09497   1000737.0   "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
-
+121.06523	2086509.0	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+149.09618	158152.0	"Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True"
+161.0601	278315.0	"Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
+162.0676	51729.0	"Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.07561	321436.0	"Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+179.07047	102226.0	"Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
+241.05281	803837.0	"Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
+259.06424	3450423.0	"Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True"
+277.07498	105295.0
+287.09497	1000737.0	"Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenamidone
 SCANNUMBER: 4022
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4022,36 +4023,36 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
-92.0498     32114948.0  "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-103.05439   9639649.0   "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
-104.04984   654872.0    "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
-118.05279   339058.0    "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
-120.081     4707760.0   "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
-124.07605   564026.0    "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
-133.06364   333596.0
-133.07642   2035568.0   "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
-134.07159   10042268.0  "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
-150.02492   4123380.0
-158.07153   1565433.0   "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
-161.07108   557286.0    "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
-165.04834   2679578.0   "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
-170.09679   350930.0    "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
-194.09637   1767185.0   "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
-195.09152   465030.0    "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
-206.08372   504328.0
-207.06779   429040.0
-211.12321   535099.0    "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
-219.09235   850480.0    "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
-221.0947    1138537.0
-236.11884   5452674.0   "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
-237.04855   688489.0    "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
-
+92.0498	32114948.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+103.05439	9639649.0	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.04984	654872.0	"Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True"
+118.05279	339058.0	"Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False"
+120.081	4707760.0	"Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True"
+124.07605	564026.0	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+133.06364	333596.0
+133.07642	2035568.0	"Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
+134.07159	10042268.0	"Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True"
+150.02492	4123380.0
+158.07153	1565433.0	"Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
+161.07108	557286.0	"Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True"
+165.04834	2679578.0	"Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True"
+170.09679	350930.0	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+194.09637	1767185.0	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.09152	465030.0	"Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
+206.08372	504328.0
+207.06779	429040.0
+211.12321	535099.0	"Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
+219.09235	850480.0	"Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
+221.0947	1138537.0
+236.11884	5452674.0	"Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True"
+237.04855	688489.0	"Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
+
+COMPOUND_NAME: Fipronil
 SCANNUMBER: 3428
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4062,57 +4063,57 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
-85.96982    4313.0      "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
-113.00444   3712.0
-113.98832   5133.0
-139.99144   7362.0      "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
-212.94781   4882.0      "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
-221.00912   225249.0    "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
-227.95949   26131.0     "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
-228.96689   57334.0     "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
-229.97443   5477.0      "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
-238.95135   20431.0     "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
-239.95872   31698.0     "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
-240.95441   5173.0      "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
-246.00426   38514.0     "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
-246.98785   4361.0      "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
-249.00337   20177.0     "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
-252.98164   49955.0     "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
-253.96179   34002.0     "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
-254.96948   369569.0    "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
-255.97771   5120.0      "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
-256.92007   8581.0      "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
-257.96988   6310.0      "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
-258.00436   15884.0     "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
-262.96518   141114.0    "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
-263.94986   4319.0      "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
-264.95398   10810.0     "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
-265.00839   13074.0     "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
-266.97012   5374.0      "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
-270.00439   13928.0     "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
-270.92358   71148.0     "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
-277.9621    52537.0
-280.97632   110429.0    "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
-281.98138   13157.0     "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
-284.00772   9139.0
-285.01489   32296.0     "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
-287.96118   3855.0      "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
-289.97687   181252.0    "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
-305.97165   38958.0     "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
-314.97189   30271.0     "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
-315.97946   17897.0
-319.98468   18911.0
-332.98279   23894.0     "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
-341.94772   7327.0      "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
-350.94775   6206.0      "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
-367.95102   6446.0
-
+85.96982	4313.0	"Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True"
+113.00444	3712.0
+113.98832	5133.0
+139.99144	7362.0	"Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True"
+212.94781	4882.0	"Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True"
+221.00912	225249.0	"Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True"
+227.95949	26131.0	"Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True"
+228.96689	57334.0	"Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False"
+229.97443	5477.0	"Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True"
+238.95135	20431.0	"Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False"
+239.95872	31698.0	"Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True"
+240.95441	5173.0	"Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True"
+246.00426	38514.0	"Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True"
+246.98785	4361.0	"Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
+249.00337	20177.0	"Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
+252.98164	49955.0	"Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
+253.96179	34002.0	"Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False"
+254.96948	369569.0	"Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True"
+255.97771	5120.0	"Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False"
+256.92007	8581.0	"Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
+257.96988	6310.0	"Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
+258.00436	15884.0	"Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True"
+262.96518	141114.0	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
+263.94986	4319.0	"Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
+264.95398	10810.0	"Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True"
+265.00839	13074.0	"Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
+266.97012	5374.0	"Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True"
+270.00439	13928.0	"Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True"
+270.92358	71148.0	"Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
+277.9621	52537.0
+280.97632	110429.0	"Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
+281.98138	13157.0	"Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True"
+284.00772	9139.0
+285.01489	32296.0	"Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True"
+287.96118	3855.0	"Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
+289.97687	181252.0	"Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
+305.97165	38958.0	"Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
+314.97189	30271.0	"Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
+315.97946	17897.0
+319.98468	18911.0
+332.98279	23894.0	"Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True"
+341.94772	7327.0	"Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True"
+350.94775	6206.0	"Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
+367.95102	6446.0
+
+COMPOUND_NAME: Flufenacet
 SCANNUMBER: 3663
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4123,18 +4124,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-124.05603   201655.0    "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
-152.0509    5487354.0   "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
-152.08713   528888.0    "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
-194.09782   19271964.0  "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
-364.07422   2107439.0   "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
-
+124.05603	201655.0	"Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
+152.0509	5487354.0	"Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True"
+152.08713	528888.0	"Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True"
+194.09782	19271964.0	"Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True"
+364.07422	2107439.0	"Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Hexythiazox
 SCANNUMBER: 7986
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4145,31 +4146,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-115.0543    1419536.0   "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
-116.06212   1728574.0   "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
-117.05739   141175.0    "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
-125.01533   77703.0     "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-132.08089   464129.0    "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
-133.06488   142255.0    "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
-133.08878   1059309.0   "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
-140.04968   116606.0    "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
-141.05769   118308.0    "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
-143.06068   285902.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
-151.03107   3098662.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
-153.03435   252766.0    "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
-159.06828   444319.0    "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
-168.05769   6763262.0   "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
-176.02615   779438.0    "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
-194.03688   1165217.0   "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
-210.01369   101590.0    "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
-228.02509   203533.0    "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
-
+115.0543	1419536.0	"Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06212	1728574.0	"Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+117.05739	141175.0	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+125.01533	77703.0	"Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+132.08089	464129.0	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488	142255.0	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.08878	1059309.0	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+140.04968	116606.0	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	118308.0	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+143.06068	285902.0	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+151.03107	3098662.0	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+153.03435	252766.0	"Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
+159.06828	444319.0	"Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
+168.05769	6763262.0	"Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True"
+176.02615	779438.0	"Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True"
+194.03688	1165217.0	"Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True"
+210.01369	101590.0	"Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True"
+228.02509	203533.0	"Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Mefenacet
 SCANNUMBER: 6090
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4180,23 +4181,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05441    4904942.0   "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-93.07003    396728.0    "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
-95.04928    309109.0    "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-103.05439   240325.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-105.05748   315163.0    "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
-118.06553   748880.0    "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
-120.081     20302168.0  "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
-136.02161   2145909.0   "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
-148.0759    2833957.0   "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
-152.01669   272045.0    "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
-
+91.05441	4904942.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.07003	396728.0	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04928	309109.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439	240325.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.05748	315163.0	"Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+118.06553	748880.0	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+120.081	20302168.0	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+136.02161	2145909.0	"Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True"
+148.0759	2833957.0	"Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True"
+152.01669	272045.0	"Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Mesotrione
 SCANNUMBER: 1880
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4207,34 +4208,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-92.0498     20384.0     "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
-94.02896    22521.0     "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
-95.01298    42541.0     "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
-104.01339   1414098.0   "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
-107.0131    68271.0     "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
-108.02079   22960.0     "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
-111.04435   27776.0     "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
-119.01284   29585.0     "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
-122.02398   38301.0     "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
-136.03949   15704.0     "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
-154.97983   175640.0    "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
-166.0137    179306.0    "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
-170.00336   47194.0     "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
-182.0032    34021.0     "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
-214.06305   78325.0     "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
-216.00862   81842.0     "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
-227.99644   875193.0    "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
-260.02258   25724.0     "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
-275.03772   37760.0     "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
-293.04776   19676.0     "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
-294.05606   18376.0
-
+92.0498	20384.0	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+94.02896	22521.0	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.01298	42541.0	"Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True"
+104.01339	1414098.0	"Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
+107.0131	68271.0	"Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
+108.02079	22960.0	"Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False"
+111.04435	27776.0	"Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True"
+119.01284	29585.0	"Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
+122.02398	38301.0	"Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True"
+136.03949	15704.0	"Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
+154.97983	175640.0	"Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
+166.0137	179306.0	"Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
+170.00336	47194.0	"Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
+182.0032	34021.0	"Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False"
+214.06305	78325.0	"Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False"
+216.00862	81842.0	"Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
+227.99644	875193.0	"Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True"
+260.02258	25724.0	"Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
+275.03772	37760.0	"Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
+293.04776	19676.0	"Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
+294.05606	18376.0
+
+COMPOUND_NAME: Methoprotryne
 SCANNUMBER: 2365
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4245,28 +4246,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.03273    1224280.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
-103.03277   469421.0    "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
-108.05575   1098439.0   "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
-116.0279    2387399.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
-125.0825    7238442.0   "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
-150.07768   1073510.0   "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
-152.09319   544524.0    "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
-156.03424   386143.0    "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
-156.05936   523005.0    "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
-158.04967   579874.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
-170.04977   30639952.0  "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
-198.08067   12326767.0  "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
-212.09639   2176296.0   "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
-230.10741   452827.0    "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
-240.1284    1276547.0   "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
-
+91.03273	1224280.0	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+103.03277	469421.0	"Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True"
+108.05575	1098439.0	"Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True"
+116.0279	2387399.0	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+125.0825	7238442.0	"Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True"
+150.07768	1073510.0	"Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True"
+152.09319	544524.0	"Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True"
+156.03424	386143.0	"Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True"
+156.05936	523005.0	"Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True"
+158.04967	579874.0	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+170.04977	30639952.0	"Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True"
+198.08067	12326767.0	"Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True"
+212.09639	2176296.0	"Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True"
+230.10741	452827.0	"Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True"
+240.1284	1276547.0	"Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
+
+COMPOUND_NAME: Metribuzin
 SCANNUMBER: 1932
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4277,75 +4278,75 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
-85.08886    22454.0     "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
-87.00137    169483.0    "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
-88.00926    84542.0
-89.01718    426359.0    "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
-95.06072    92527.0     "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
-96.04461    50118.0     "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
-97.06514    96987.0     "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
-98.05901    20223.0
-99.09205    39234.0     "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
-104.02791   100681.0    "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
-108.06841   101836.0
-109.07641   56085.0     "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
-110.06014   53533.0     "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
-110.08431   26239.0
-114.03733   55997.0     "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
-114.99636   118244.0    "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
-115.0202    36933.0
-116.01549   91102.0
-117.01186   22228.0     "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
-123.05569   75674.0     "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
-123.07951   19671.0
-124.06344   40346.0
-124.08718   18832.0     "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
-125.07124   54613.0     "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
-125.0825    115086.0    "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
-126.10277   28501.0     "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
-129.03598   19818.0
-130.03105   252134.0
-131.0276    22354.0
-131.03888   1631897.0   "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
-139.03265   27241.0     "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
-139.09824   52072.0     "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
-140.04034   101100.0
-141.03566   33429.0
-141.04825   19469.0     "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
-143.06389   91872.0     "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
-144.03552   36694.0
-145.05458   227341.0    "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
-147.91982   56049.0
-147.93188   52360.0
-147.93575   42677.0
-147.94106   55028.0
-153.07755   94895.0     "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
-154.04378   27710.0     "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
-155.05132   25496.0
-155.06427   49916.0     "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
-156.05936   708006.0    "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
-157.04344   120558.0    "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
-157.05453   30768.0     "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
-168.02261   18988.0     "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
-170.07477   29338.0     "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
-171.05882   968992.0    "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
-171.07022   30976.0     "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
-171.08282   34546.0
-172.07808   172693.0
-173.50877   74710.0
-182.03879   33707.0     "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
-183.04619   29308.0
-184.05394   333698.0    "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
-186.08231   47791.0
-187.10153   1851092.0   "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
-215.09644   112225.0    "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
-
+85.08886	22454.0	"Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False"
+87.00137	169483.0	"Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True"
+88.00926	84542.0
+89.01718	426359.0	"Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True"
+95.06072	92527.0	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+96.04461	50118.0	"Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+97.06514	96987.0	"Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True"
+98.05901	20223.0
+99.09205	39234.0	"Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True"
+104.02791	100681.0	"Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True"
+108.06841	101836.0
+109.07641	56085.0	"Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06014	53533.0	"Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.08431	26239.0
+114.03733	55997.0	"Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
+114.99636	118244.0	"Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True"
+115.0202	36933.0
+116.01549	91102.0
+117.01186	22228.0	"Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True"
+123.05569	75674.0	"Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True"
+123.07951	19671.0
+124.06344	40346.0
+124.08718	18832.0	"Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
+125.07124	54613.0	"Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True"
+125.0825	115086.0	"Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
+126.10277	28501.0	"Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
+129.03598	19818.0
+130.03105	252134.0
+131.0276	22354.0
+131.03888	1631897.0	"Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True"
+139.03265	27241.0	"Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True"
+139.09824	52072.0	"Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True"
+140.04034	101100.0
+141.03566	33429.0
+141.04825	19469.0	"Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True"
+143.06389	91872.0	"Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True"
+144.03552	36694.0
+145.05458	227341.0	"Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
+147.91982	56049.0
+147.93188	52360.0
+147.93575	42677.0
+147.94106	55028.0
+153.07755	94895.0	"Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.04378	27710.0	"Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
+155.05132	25496.0
+155.06427	49916.0	"Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True"
+156.05936	708006.0	"Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
+157.04344	120558.0	"Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
+157.05453	30768.0	"Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
+168.02261	18988.0	"Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
+170.07477	29338.0	"Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True"
+171.05882	968992.0	"Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True"
+171.07022	30976.0	"Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True"
+171.08282	34546.0
+172.07808	172693.0
+173.50877	74710.0
+182.03879	33707.0	"Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True"
+183.04619	29308.0
+184.05394	333698.0	"Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True"
+186.08231	47791.0
+187.10153	1851092.0	"Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True"
+215.09644	112225.0	"Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Prometryne
 SCANNUMBER: 2407
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4356,28 +4357,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
-96.05572    6069758.0   "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
-102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
-110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    444450.0    "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
-113.0825    1093208.0   "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
-116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
-138.07761   4951850.0   "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
-144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
-158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
-158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
-173.50693   425480.0
-186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
-200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
-
+85.05116	4457818.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	8009682.0	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05572	6069758.0	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+102.03746	367626.0	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	4165152.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	444450.0	"Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True"
+113.0825	1093208.0	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+116.0279	11189147.0	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761	4951850.0	"Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True"
+144.05917	3781341.0	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04646	408855.0	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967	34215304.0	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+173.50693	425480.0
+186.08095	16656961.0	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
+200.09659	2036050.0	"Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Pyridaben
 SCANNUMBER: 8415
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4388,16 +4389,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-147.11726   1746679.0   "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
-309.0834    39061400.0  "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
-365.14478   6893662.0   "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
-
+147.11726	1746679.0	"Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+309.0834	39061400.0	"Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True"
+365.14478	6893662.0	"Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
+
+COMPOUND_NAME: Simetryn
 SCANNUMBER: 1608
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4408,25 +4409,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.03273    299056.0    "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
-96.05597    10435853.0  "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
-102.03746   159989.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
-113.0825    349517.0    "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
-116.0279    6039216.0   "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
-124.08718   4340512.0   "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
-138.07761   424357.0    "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
-144.05917   2698291.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
-158.04967   123923.0    "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
-166.10905   576911.0    "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
-186.08095   411980.0    "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
-214.11266   506708.0    "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
-
+91.03273	299056.0	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05597	10435853.0	"Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746	159989.0	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+113.0825	349517.0	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279	6039216.0	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+124.08718	4340512.0	"Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True"
+138.07761	424357.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True"
+144.05917	2698291.0	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04967	123923.0	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True"
+166.10905	576911.0	"Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True"
+186.08095	411980.0	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True"
+214.11266	506708.0	"Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Sulfentrazone
 SCANNUMBER: 2110
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4437,61 +4438,61 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-92.03084    36986.0     "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
-109.9793    24541.0     "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
-111.99506   13105.0     "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
-127.99009   18850.0     "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
-136.99023   73690.0     "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
-139.00583   127950.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-145.95616   142592.0    "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
-146.00066   61013.0     "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
-146.96414   17631.0     "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
-149.04001   58665.0     "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
-155.00107   516575.0    "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
-157.95639   179021.0    "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
-163.96677   638082.0    "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
-172.96719   294246.0    "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
-173.50693   15383.0
-173.95125   25670.0     "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
-173.97466   222766.0    "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
-175.96661   26415.0     "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
-178.01723   464585.0    "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
-180.03255   13838.0     "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
-182.01176   108423.0    "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
-186.98276   774653.0    "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
-190.97755   43534.0     "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
-198.94617   336099.0    "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
-200.96233   30494.0     "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
-212.00275   22753.0     "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
-213.9933    128858.0    "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
-218.9523    26640.0     "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
-221.02235   12118.0     "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
-222.03113   12834.0     "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
-223.03876   132014.0    "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
-226.96516   14865.0     "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
-232.00861   308335.0    "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
-245.96388   122236.0    "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
-246.97118   31675.0     "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
-256.99966   41655.0     "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
-258.00772   138182.0    "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
-271.01935   68960.0     "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
-272.02798   110904.0
-273.035     1123625.0   "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
-274.04276   16257.0
-279.98544   298347.0    "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
-286.99054   64325.0     "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
-287.99789   19349.0     "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
-289.03033   15241.0     "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
-306.99692   72556.0     "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
-308.00412   68794.0
-336.99271   19232.0     "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
-
+92.03084	36986.0	"Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True"
+109.9793	24541.0	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+111.99506	13105.0	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+127.99009	18850.0	"Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
+136.99023	73690.0	"Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
+139.00583	127950.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.95616	142592.0	"Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
+146.00066	61013.0	"Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
+146.96414	17631.0	"Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
+149.04001	58665.0	"Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False"
+155.00107	516575.0	"Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
+157.95639	179021.0	"Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True"
+163.96677	638082.0	"Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
+172.96719	294246.0	"Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True"
+173.50693	15383.0
+173.95125	25670.0	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+173.97466	222766.0	"Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False"
+175.96661	26415.0	"Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
+178.01723	464585.0	"Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
+180.03255	13838.0	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
+182.01176	108423.0	"Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
+186.98276	774653.0	"Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
+190.97755	43534.0	"Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
+198.94617	336099.0	"Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True"
+200.96233	30494.0	"Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True"
+212.00275	22753.0	"Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
+213.9933	128858.0	"Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True"
+218.9523	26640.0	"Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
+221.02235	12118.0	"Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
+222.03113	12834.0	"Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
+223.03876	132014.0	"Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
+226.96516	14865.0	"Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
+232.00861	308335.0	"Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
+245.96388	122236.0	"Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
+246.97118	31675.0	"Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
+256.99966	41655.0	"Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True"
+258.00772	138182.0	"Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False"
+271.01935	68960.0	"Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True"
+272.02798	110904.0
+273.035	1123625.0	"Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True"
+274.04276	16257.0
+279.98544	298347.0	"Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True"
+286.99054	64325.0	"Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True"
+287.99789	19349.0	"Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False"
+289.03033	15241.0	"Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
+306.99692	72556.0	"Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True"
+308.00412	68794.0
+336.99271	19232.0	"Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Terbutryn
 SCANNUMBER: 2407
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4502,28 +4503,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0   "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
-91.03273    8009682.0   "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
-96.05572    6069758.0   "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
-102.03746   367626.0    "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
-110.04619   4165152.0   "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
-110.0716    444450.0    "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
-113.0825    1093208.0   "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
-116.0279    11189147.0  "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
-138.07761   4951850.0   "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
-144.05917   3781341.0   "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
-158.04646   408855.0    "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
-158.04967   34215304.0  "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
-173.50693   425480.0
-186.08095   16656961.0  "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
-200.09659   2036050.0   "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
-
+85.05116	4457818.0	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	8009682.0	"Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True"
+96.05572	6069758.0	"Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True"
+102.03746	367626.0	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	4165152.0	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	444450.0	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	1093208.0	"Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True"
+116.0279	11189147.0	"Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True"
+138.07761	4951850.0	"Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True"
+144.05917	3781341.0	"Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True"
+158.04646	408855.0	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967	34215304.0	"Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True"
+173.50693	425480.0
+186.08095	16656961.0	"Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True"
+200.09659	2036050.0	"Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Thiabendazole
 SCANNUMBER: 1232
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4534,20 +4535,20 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.0498     482307.0    "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-131.06062   3699935.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
-143.06068   408061.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
-158.07153   301732.0    "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
-170.07179   139529.0    "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
-175.03255   9873992.0   "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
-202.04396   3731232.0   "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
-
+92.0498	482307.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+131.06062	3699935.0	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
+143.06068	408061.0	"Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
+158.07153	301732.0	"Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True"
+170.07179	139529.0	"Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True"
+175.03255	9873992.0	"Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True"
+202.04396	3731232.0	"Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Thiacloprid
 SCANNUMBER: 1685
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4558,19 +4559,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-90.03403    1177314.0   "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
-91.04182    256154.0    "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
-98.99973    1052050.0   "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
-108.0446    146293.0
-126.01085   11655971.0  "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
-144.02113   633179.0
-
+90.03403	1177314.0	"Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04182	256154.0	"Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False"
+98.99973	1052050.0	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.0446	146293.0
+126.01085	11655971.0	"Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
+144.02113	633179.0
+
+COMPOUND_NAME: Thiamethoxam
 SCANNUMBER: 1108
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4581,23 +4582,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-131.96729   856494.0    "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
-174.9729    61417.0     "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
-180.04681   65222.0
-181.0547    129376.0    "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
-210.05699   499700.0
-211.06477   3262623.0   "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
-245.02655   33196.0     "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
-246.0343    359117.0
-248.02554   112237.0    "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
-292.02722   584625.0    "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
-
+131.96729	856494.0	"Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True"
+174.9729	61417.0	"Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True"
+180.04681	65222.0
+181.0547	129376.0	"Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
+210.05699	499700.0
+211.06477	3262623.0	"Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True"
+245.02655	33196.0	"Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True"
+246.0343	359117.0
+248.02554	112237.0	"Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
+292.02722	584625.0	"Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Tricyclazole
 SCANNUMBER: 2638
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4608,23 +4609,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-92.0498     1103195.0   "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
-109.01101   3220386.0   "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
-119.06059   619856.0    "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
-127.02138   192273.0
-129.04501   178061.0    "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
-130.04021   316945.0    "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
-136.02161   16492967.0  "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
-137.01691   212259.0    "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
-163.03258   14491751.0  "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
-190.04391   4390148.0   "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
-
+92.0498	1103195.0	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+109.01101	3220386.0	"Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True"
+119.06059	619856.0	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+127.02138	192273.0
+129.04501	178061.0	"Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True"
+130.04021	316945.0	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+136.02161	16492967.0	"Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True"
+137.01691	212259.0	"Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
+163.03258	14491751.0	"Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True"
+190.04391	4390148.0	"Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenarimol
 SCANNUMBER: 2801
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4635,73 +4636,73 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
-129.01041   62692.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
-138.99483   4713270.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
-139.00581   348352.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-140.02657   87193.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
-149.01559   101793.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
-156.06877   160067.0    "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
-157.07619   145321.0    "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
-160.97346   447898.0
-161.97681   363570.0
-164.0265    120667.0    "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
-165.07053   109460.0    "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
-178.07843   118150.0    "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
-183.0555    74353.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
-184.06332   56066.0
-185.07138   63091.0     "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
-189.07033   2498508.0   "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
-192.02161   92048.0     "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
-192.04518   47251.0     "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
-199.0313    150848.0    "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
-200.03886   96007.0
-203.07297   92058.0
-204.08092   678200.0    "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
-205.06487   253030.0    "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
-205.08929   197254.0
-206.07339   64967.0     "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
-212.03918   81877.0
-216.08105   187436.0    "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
-217.06558   157687.0    "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
-219.0323    135275.0    "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
-220.0406    48463.0
-223.03162   1274143.0   "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
-224.03886   340107.0
-225.04663   54849.0     "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
-231.0923    53552.0     "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
-232.07594   380360.0    "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
-232.09967   52199.0
-232.99239   244669.0    "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
-233.08405   997290.0
-235.00783   124586.0    "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
-238.04195   729158.0    "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
-240.05751   690775.0    "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
-241.04176   517674.0    "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
-241.06586   115853.0
-242.08463   143951.0
-243.09258   198185.0    "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
-250.04214   378960.0    "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
-251.0031    434485.0    "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
-251.02657   76166.0     "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
-251.05006   585923.0
-252.03401   1565574.0   "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
-259.00827   2379846.0   "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
-259.08661   47950.0     "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
-266.03717   318342.0    "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
-267.04504   216878.0    "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
-267.06848   215642.0    "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
-268.05276   3869425.0   "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
-276.03445   91579.0     "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
-277.0527    143152.0    "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
-278.06161   515869.0
-279.06857   114232.0    "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
-
+129.01041	62692.0	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+138.99483	4713270.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581	348352.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657	87193.0	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+149.01559	101793.0	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
+156.06877	160067.0	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.07619	145321.0	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+160.97346	447898.0
+161.97681	363570.0
+164.0265	120667.0	"Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
+165.07053	109460.0	"Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
+178.07843	118150.0	"Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
+183.0555	74353.0	"Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
+184.06332	56066.0
+185.07138	63091.0	"Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True"
+189.07033	2498508.0	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+192.02161	92048.0	"Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True"
+192.04518	47251.0	"Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False"
+199.0313	150848.0	"Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.03886	96007.0
+203.07297	92058.0
+204.08092	678200.0	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487	253030.0	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+205.08929	197254.0
+206.07339	64967.0	"Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
+212.03918	81877.0
+216.08105	187436.0	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+217.06558	157687.0	"Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
+219.0323	135275.0	"Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True"
+220.0406	48463.0
+223.03162	1274143.0	"Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
+224.03886	340107.0
+225.04663	54849.0	"Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True"
+231.0923	53552.0	"Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
+232.07594	380360.0	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+232.09967	52199.0
+232.99239	244669.0	"Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True"
+233.08405	997290.0
+235.00783	124586.0	"Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+238.04195	729158.0	"Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True"
+240.05751	690775.0	"Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True"
+241.04176	517674.0	"Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True"
+241.06586	115853.0
+242.08463	143951.0
+243.09258	198185.0	"Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True"
+250.04214	378960.0	"Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True"
+251.0031	434485.0	"Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+251.02657	76166.0	"Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
+251.05006	585923.0
+252.03401	1565574.0	"Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False"
+259.00827	2379846.0	"Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True"
+259.08661	47950.0	"Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True"
+266.03717	318342.0	"Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True"
+267.04504	216878.0	"Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False"
+267.06848	215642.0	"Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True"
+268.05276	3869425.0	"Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True"
+276.03445	91579.0	"Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True"
+277.0527	143152.0	"Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True"
+278.06161	515869.0
+279.06857	114232.0	"Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Fenbuconazole
 SCANNUMBER: 3202
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4712,22 +4713,22 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-89.03882    491858.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-91.05441    1708709.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-103.05439   763259.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
-125.01532   31583906.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-128.062     614101.0    "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
-129.07021   1018109.0   "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-139.0309    716816.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
-155.06064   335216.0    "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
-163.0309    736285.0    "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
-
+89.03882	491858.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05441	1708709.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+103.05439	763259.0	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+125.01532	31583906.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.062	614101.0	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	1018109.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.0309	716816.0	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+155.06064	335216.0	"Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True"
+163.0309	736285.0	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+
+COMPOUND_NAME: Fluquinconazole
 SCANNUMBER: 3422
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4738,35 +4739,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-108.02471   848273.0    "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
-123.99523   983397.0    "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
-126.03514   85852.0     "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
-158.97679   294325.0    "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
-163.03033   1264696.0   "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
-181.04097   120423.0    "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
-195.05714   105799.0
-243.01224   134077.0    "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
-244.01985   783328.0    "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
-251.97818   94741.0     "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
-272.01474   3792436.0   "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
-278.98978   1325774.0   "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
-279.97287   100928.0    "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
-287.02576   171499.0
-306.98392   7738432.0   "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
-313.02911   148350.0    "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
-314.03632   96754.0
-324.99539   291864.0
-331.97888   91552.0     "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
-339.01056   449848.0
-349.00613   731296.0    "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
-349.98984   271485.0
-
+108.02471	848273.0	"Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True"
+123.99523	983397.0	"Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+126.03514	85852.0	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+158.97679	294325.0	"Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
+163.03033	1264696.0	"Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True"
+181.04097	120423.0	"Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
+195.05714	105799.0
+243.01224	134077.0	"Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
+244.01985	783328.0	"Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
+251.97818	94741.0	"Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
+272.01474	3792436.0	"Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False"
+278.98978	1325774.0	"Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True"
+279.97287	100928.0	"Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True"
+287.02576	171499.0
+306.98392	7738432.0	"Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True"
+313.02911	148350.0	"Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True"
+314.03632	96754.0
+324.99539	291864.0
+331.97888	91552.0	"Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True"
+339.01056	449848.0
+349.00613	731296.0	"Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
+349.98984	271485.0
+
+COMPOUND_NAME: Flutriafol
 SCANNUMBER: 1408
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4777,24 +4778,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-109.04492   5549990.0   "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
-113.03991   603136.0    "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
-123.02199   197823.0
-123.02419   14667272.0  "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
-123.03517   2231147.0
-137.03973   187845.0    "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
-165.06996   216662.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
-194.05283   196543.0    "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
-195.06081   577107.0    "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
-214.05884   311976.0
-215.0668    353163.0    "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
-
+109.04492	5549990.0	"Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True"
+113.03991	603136.0	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02199	197823.0
+123.02419	14667272.0	"Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03517	2231147.0
+137.03973	187845.0	"Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True"
+165.06996	216662.0	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+194.05283	196543.0	"Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False"
+195.06081	577107.0	"Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True"
+214.05884	311976.0
+215.0668	353163.0	"Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Fuberidazole
 SCANNUMBER: 1202
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4805,28 +4806,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-92.0498     2714348.0   "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
-103.05439   924742.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-118.05279   1356359.0   "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
-119.06059   1561269.0   "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
-128.04956   416024.0    "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
-129.04501   934098.0    "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
-129.05762   1711080.0   "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
-130.06528   5627980.0   "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
-131.06062   2006719.0   "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
-142.05298   1703655.0
-143.06068   769483.0    "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
-155.06064   2222038.0   "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
-156.06877   35950644.0  "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
-157.07619   39653584.0  "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
-185.0714    6790632.0   "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
-
+92.0498	2714348.0	"Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True"
+103.05439	924742.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+118.05279	1356359.0	"Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False"
+119.06059	1561269.0	"Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True"
+128.04956	416024.0	"Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True"
+129.04501	934098.0	"Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True"
+129.05762	1711080.0	"Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False"
+130.06528	5627980.0	"Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True"
+131.06062	2006719.0	"Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True"
+142.05298	1703655.0
+143.06068	769483.0	"Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True"
+155.06064	2222038.0	"Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True"
+156.06877	35950644.0	"Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False"
+157.07619	39653584.0	"Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True"
+185.0714	6790632.0	"Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Cyproconazole_1
 SCANNUMBER: 1619
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4837,17 +4838,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    111896.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-125.01532   6537308.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-138.99483   329090.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
-139.00581   166501.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-
+89.03882	111896.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+125.01532	6537308.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99483	329090.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581	166501.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+COMPOUND_NAME: Cyproconazole_2
 SCANNUMBER: 1786
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4858,17 +4859,17 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    144933.0    "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
-125.01532   8553550.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-138.99483   403028.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
-139.00581   198856.0    "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-
+89.03882	144933.0	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+125.01532	8553550.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+138.99483	403028.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581	198856.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+COMPOUND_NAME: Diclobutrazol
 SCANNUMBER: 2657
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4879,24 +4880,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-122.99965   485826.0    "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
-125.01532   529574.0    "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
-137.01562   496542.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-158.97626   45675696.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-164.03891   599051.0
-172.9556    1689517.0   "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
-172.99223   1044544.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
-174.97104   486149.0    "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
-186.97108   498843.0    "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
-190.96622   746907.0
-199.00793   579087.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
-
+122.99965	485826.0	"Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
+125.01532	529574.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True"
+137.01562	496542.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	45675696.0	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03891	599051.0
+172.9556	1689517.0	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
+172.99223	1044544.0	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97104	486149.0	"Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
+186.97108	498843.0	"Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
+190.96622	746907.0
+199.00793	579087.0	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+COMPOUND_NAME: Difenoconazole
 SCANNUMBER: 4342
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4907,26 +4908,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-129.07021   341601.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-139.00626   338485.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
-141.01048   334473.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
-152.06247   924840.0
-153.07042   500230.0    "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
-181.06517   598188.0    "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
-187.03149   1315167.0   "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
-188.03915   3752594.0
-215.02702   454036.0    "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
-216.03418   363614.0    "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
-223.00838   2665156.0   "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
-251.0031    32513990.0  "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
-264.98291   3756956.0   "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
-
+129.07021	341601.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.00626	338485.0	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+141.01048	334473.0	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+152.06247	924840.0
+153.07042	500230.0	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+181.06517	598188.0	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+187.03149	1315167.0	"Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
+188.03915	3752594.0
+215.02702	454036.0	"Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
+216.03418	363614.0	"Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
+223.00838	2665156.0	"Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
+251.0031	32513990.0	"Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+264.98291	3756956.0	"Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Diniconazole
 SCANNUMBER: 3119
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -4937,65 +4938,65 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
-87.0807     115189.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
-110.0716    52760.0     "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
-123.00002   65949.0     "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
-136.00755   116731.0
-137.01562   125799.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-141.07028   87788.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
-143.08594   53581.0     "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
-145.0649    52799.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
-148.08749   54447.0     "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
-150.02344   61653.0
-153.07042   57255.0     "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
-154.07816   75541.0
-158.97679   4013011.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-162.0233    223821.0
-164.03891   43958.0
-165.01022   141964.0    "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
-166.0183    79777.0     "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
-169.10155   324107.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
-170.97658   348553.0    "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
-172.95621   929271.0    "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
-172.96719   160833.0    "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
-172.99223   196389.0    "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
-175.0313    83110.0     "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
-176.03931   389366.0
-179.02609   125863.0    "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
-180.03384   98155.0     "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
-182.07175   55824.0     "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
-182.97643   126111.0    "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
-184.99236   46623.0     "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
-185.98766   43685.0     "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
-189.0215    81465.0     "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
-189.04662   463062.0    "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
-190.02985   105876.0    "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
-191.02502   124599.0    "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
-193.04185   237565.0    "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
-196.99208   133380.0    "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
-203.03725   47288.0     "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
-203.06287   40626.0     "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
-204.07076   337511.0
-205.01678   42726.0     "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
-207.0574    131489.0    "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
-209.9998    62865.0
-216.03247   187324.0    "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
-217.0407    287524.0    "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
-224.01547   69804.0
-230.04839   54464.0     "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
-234.04297   67828.0     "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
-240.0096    86885.0     "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
-252.00932   126391.0    "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
-264.0097    43206.0     "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
-270.01987   48934.0     "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
-278.02554   102202.0    "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
-
+87.0807	115189.0	"Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
+110.0716	52760.0	"Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True"
+123.00002	65949.0	"Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True"
+136.00755	116731.0
+137.01562	125799.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+141.07028	87788.0	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.08594	53581.0	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.0649	52799.0	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+148.08749	54447.0	"Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+150.02344	61653.0
+153.07042	57255.0	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+154.07816	75541.0
+158.97679	4013011.0	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+162.0233	223821.0
+164.03891	43958.0
+165.01022	141964.0	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+166.0183	79777.0	"Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
+169.10155	324107.0	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.97658	348553.0	"Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True"
+172.95621	929271.0	"Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
+172.96719	160833.0	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+172.99223	196389.0	"Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True"
+175.0313	83110.0	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.03931	389366.0
+179.02609	125863.0	"Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
+180.03384	98155.0	"Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
+182.07175	55824.0	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
+182.97643	126111.0	"Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True"
+184.99236	46623.0	"Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True"
+185.98766	43685.0	"Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True"
+189.0215	81465.0	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+189.04662	463062.0	"Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
+190.02985	105876.0	"Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
+191.02502	124599.0	"Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
+193.04185	237565.0	"Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
+196.99208	133380.0	"Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
+203.03725	47288.0	"Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
+203.06287	40626.0	"Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True"
+204.07076	337511.0
+205.01678	42726.0	"Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
+207.0574	131489.0	"Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
+209.9998	62865.0
+216.03247	187324.0	"Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True"
+217.0407	287524.0	"Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False"
+224.01547	69804.0
+230.04839	54464.0	"Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
+234.04297	67828.0	"Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True"
+240.0096	86885.0	"Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True"
+252.00932	126391.0	"Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True"
+264.0097	43206.0	"Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
+270.01987	48934.0	"Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True"
+278.02554	102202.0	"Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Epoxiconazole
 SCANNUMBER: 3124
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5006,25 +5007,25 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.05464    783917.0    "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-101.03878   454726.0    "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
-113.01572   623551.0    "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-113.04023   604178.0    "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
-119.04978   1591248.0   "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
-121.04307   362239.0
-121.04521   27069946.0  "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
-123.02455   5942544.0   "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
-123.03517   2030362.0
-129.04501   7068444.0   "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
-138.99483   468356.0    "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
-141.01048   1219612.0   "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
-
+91.05464	783917.0	"Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+101.03878	454726.0	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.01572	623551.0	"Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+113.04023	604178.0	"Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
+119.04978	1591248.0	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+121.04307	362239.0
+121.04521	27069946.0	"Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True"
+123.02455	5942544.0	"Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03517	2030362.0
+129.04501	7068444.0	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+138.99483	468356.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+141.01048	1219612.0	"Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
+
+COMPOUND_NAME: Etaconazole
 SCANNUMBER: 2581
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5035,23 +5036,23 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-122.99965   480348.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-125.01532   599928.0    "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
-137.01562   455760.0    "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-158.97626   39434140.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-164.03891   610435.0
-172.9556    1469728.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
-172.99223   970218.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
-174.97166   597883.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
-190.96622   527039.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
-199.00793   567443.0    "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
-
+122.99965	480348.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01532	599928.0	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+137.01562	455760.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	39434140.0	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+164.03891	610435.0
+172.9556	1469728.0	"Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+172.99223	970218.0	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97166	597883.0	"Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+190.96622	527039.0	"Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+199.00793	567443.0	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+COMPOUND_NAME: Ethirimol
 SCANNUMBER: 1043
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5062,45 +5063,45 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
-93.07027    325229.0    "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
-95.06072    869968.0    "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
-95.08585    891568.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
-96.0446     781962.0    "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
-97.03999    1008744.0   "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
-98.06031    16588468.0  "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
-105.07019   215544.0    "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-107.07314   1858556.0   "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
-109.0761    345145.0    "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
-110.06044   242964.0    "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
-110.0716    341679.0    "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
-110.09671   170712.0    "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
-111.07922   353713.0
-112.11221   261603.0    "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
-114.06642   269861.0    "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
-120.081     391118.0    "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
-122.07138   761007.0    "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
-122.08405   230087.0
-122.09672   693029.0    "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
-123.05569   456004.0    "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
-124.06344   347297.0
-138.06627   3057256.0   "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
-139.07446   2046408.0
-140.10709   14705233.0  "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
-150.10286   1256237.0   "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
-152.08211   570565.0    "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
-165.10242   2897067.0   "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
-166.09755   407251.0    "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
-167.10577   1091732.0
-182.12912   2661313.0   "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
-193.13402   1554662.0   "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
-210.15997   2414378.0   "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
-
+93.07027	325229.0	"Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True"
+95.06072	869968.0	"Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True"
+95.08585	891568.0	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.0446	781962.0	"Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+97.03999	1008744.0	"Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True"
+98.06031	16588468.0	"Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True"
+105.07019	215544.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.07314	1858556.0	"Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False"
+109.0761	345145.0	"Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.06044	242964.0	"Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True"
+110.0716	341679.0	"Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True"
+110.09671	170712.0	"Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True"
+111.07922	353713.0
+112.11221	261603.0	"Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True"
+114.06642	269861.0	"Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True"
+120.081	391118.0	"Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True"
+122.07138	761007.0	"Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True"
+122.08405	230087.0
+122.09672	693029.0	"Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True"
+123.05569	456004.0	"Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True"
+124.06344	347297.0
+138.06627	3057256.0	"Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True"
+139.07446	2046408.0
+140.10709	14705233.0	"Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+150.10286	1256237.0	"Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08211	570565.0	"Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True"
+165.10242	2897067.0	"Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True"
+166.09755	407251.0	"Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10577	1091732.0
+182.12912	2661313.0	"Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True"
+193.13402	1554662.0	"Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True"
+210.15997	2414378.0	"Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Hexaconazole
 SCANNUMBER: 2543
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5111,29 +5112,29 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-115.05463   149487.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-123.00002   104704.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-125.0157    1580755.0   "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
-129.01041   156034.0    "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
-136.00755   162737.0
-139.00626   458884.0    "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
-146.97656   554008.0    "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
-149.01559   424582.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
-150.02344   1003022.0
-153.01047   351412.0    "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
-158.97679   7629371.0   "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-170.97658   545468.0    "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
-172.99223   112377.0    "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
-174.97166   740773.0    "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
-184.99236   690533.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
-188.98734   151249.0    "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
-
+115.05463	149487.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.00002	104704.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.0157	1580755.0	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+129.01041	156034.0	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+136.00755	162737.0
+139.00626	458884.0	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+146.97656	554008.0	"Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True"
+149.01559	424582.0	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	1003022.0
+153.01047	351412.0	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+158.97679	7629371.0	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+170.97658	545468.0	"Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True"
+172.99223	112377.0	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+174.97166	740773.0	"Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True"
+184.99236	690533.0	"Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+188.98734	151249.0	"Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
+
+COMPOUND_NAME: Ipconazole
 SCANNUMBER: 3476
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5144,31 +5145,31 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-89.03882    79221.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-95.08585    152078.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
-109.10148   351087.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
-115.05463   110112.0    "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
-116.06245   125067.0    "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
-125.01532   7756546.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-128.06239   168573.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
-130.078     83461.0
-139.03134   219182.0    "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
-142.07797   176298.0
-149.01559   120448.0    "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
-151.03107   544953.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
-155.06064   99629.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-156.09335   164234.0
-163.0309    672001.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
-165.04663   173374.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
-177.04655   269267.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
-191.06258   291856.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
-
+89.03882	79221.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+95.08585	152078.0	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
+109.10148	351087.0	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True"
+115.05463	110112.0	"Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+116.06245	125067.0	"Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False"
+125.01532	7756546.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.06239	168573.0	"Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+130.078	83461.0
+139.03134	219182.0	"Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+142.07797	176298.0
+149.01559	120448.0	"Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True"
+151.03107	544953.0	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+155.06064	99629.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.09335	164234.0
+163.0309	672001.0	"Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
+165.04663	173374.0	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+177.04655	269267.0	"Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True"
+191.06258	291856.0	"Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Metconazole
 SCANNUMBER: 3161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5179,26 +5180,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-95.08585    468079.0    "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
-107.08563   155599.0    "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
-125.01532   7873925.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-128.06239   109318.0    "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
-139.0309    414801.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
-141.07028   83342.0     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
-142.07797   413140.0
-151.03107   437268.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
-156.09335   90865.0
-163.0309    398692.0    "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
-165.04663   82686.0     "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
-177.04655   645875.0    "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
-191.06258   194319.0    "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
-
+95.08585	468079.0	"Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True"
+107.08563	155599.0	"Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+125.01532	7873925.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+128.06239	109318.0	"Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False"
+139.0309	414801.0	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+141.07028	83342.0	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797	413140.0
+151.03107	437268.0	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+156.09335	90865.0
+163.0309	398692.0	"Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True"
+165.04663	82686.0	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+177.04655	645875.0	"Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True"
+191.06258	194319.0	"Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
+
+COMPOUND_NAME: Nuarimol
 SCANNUMBER: 1883
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5209,72 +5210,72 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
-113.03991   15277.0     "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
-123.02419   689099.0    "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
-123.03554   68936.0     "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
-128.04956   14564.0     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
-129.01041   14843.0     "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
-133.0451    22041.0     "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
-138.99483   1332636.0   "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
-139.00581   94456.0     "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
-140.02657   19300.0     "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
-146.06032   14189.0     "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
-148.05606   39683.0     "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
-149.01559   14981.0     "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
-155.06064   19858.0     "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-156.06824   55221.0     "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
-157.07619   36997.0     "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
-164.0265    18608.0     "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
-175.06673   21221.0     "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
-176.05058   19072.0     "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
-177.06996   49682.0     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
-183.0555    30209.0     "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
-183.06081   88118.0     "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
-184.06332   19768.0
-184.06868   59202.0
-196.06854   97299.0
-197.07671   61139.0     "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
-203.0621    35166.0     "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
-204.06998   19803.0
-204.08092   49291.0     "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
-205.06487   29754.0     "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
-207.06059   882384.0    "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
-208.0686    634275.0
-209.07669   25592.0     "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
-217.0218    165488.0    "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
-219.03754   41019.0     "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
-222.07198   384808.0    "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
-223.03162   30017.0     "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
-223.0799    43854.0
-224.08748   416242.0    "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
-225.07111   247098.0    "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
-225.09467   22048.0
-231.03761   14704.0     "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
-232.07594   99246.0     "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
-234.07179   197210.0    "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
-235.032     192527.0    "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
-235.05521   28642.0     "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
-235.07939   264307.0
-236.06332   486776.0    "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
-242.08463   14147.0
-243.03766   1030291.0   "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
-250.06654   105369.0    "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
-251.07462   143926.0    "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
-251.0981    73184.0     "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
-252.08234   1413294.0   "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
-260.06421   35847.0     "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
-261.08243   111553.0    "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
-262.0907    121243.0
-263.09796   32958.0     "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
-269.04013   16405.0
-270.04846   16960.0     "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
-
+113.03991	15277.0	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02419	689099.0	"Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True"
+123.03554	68936.0	"Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
+128.04956	14564.0	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.01041	14843.0	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+133.0451	22041.0	"Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True"
+138.99483	1332636.0	"Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00581	94456.0	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657	19300.0	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+146.06032	14189.0	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+148.05606	39683.0	"Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True"
+149.01559	14981.0	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True"
+155.06064	19858.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06824	55221.0	"Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
+157.07619	36997.0	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+164.0265	18608.0	"Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True"
+175.06673	21221.0	"Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True"
+176.05058	19072.0	"Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True"
+177.06996	49682.0	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+183.0555	30209.0	"Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True"
+183.06081	88118.0	"Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True"
+184.06332	19768.0
+184.06868	59202.0
+196.06854	97299.0
+197.07671	61139.0	"Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True"
+203.0621	35166.0	"Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True"
+204.06998	19803.0
+204.08092	49291.0	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487	29754.0	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+207.06059	882384.0	"Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True"
+208.0686	634275.0
+209.07669	25592.0	"Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True"
+217.0218	165488.0	"Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True"
+219.03754	41019.0	"Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True"
+222.07198	384808.0	"Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True"
+223.03162	30017.0	"Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True"
+223.0799	43854.0
+224.08748	416242.0	"Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True"
+225.07111	247098.0	"Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True"
+225.09467	22048.0
+231.03761	14704.0	"Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True"
+232.07594	99246.0	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+234.07179	197210.0	"Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True"
+235.032	192527.0	"Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True"
+235.05521	28642.0	"Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
+235.07939	264307.0
+236.06332	486776.0	"Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False"
+242.08463	14147.0
+243.03766	1030291.0	"Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True"
+250.06654	105369.0	"Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True"
+251.07462	143926.0	"Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False"
+251.0981	73184.0	"Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True"
+252.08234	1413294.0	"Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True"
+260.06421	35847.0	"Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True"
+261.08243	111553.0	"Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True"
+262.0907	121243.0
+263.09796	32958.0	"Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True"
+269.04013	16405.0
+270.04846	16960.0	"Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Paclobutrazol
 SCANNUMBER: 1764
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5285,35 +5286,35 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-87.0807     394679.0    "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
-89.03882    144548.0    "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-91.05441    100589.0    "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-95.04928    72012.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-102.04659   60868.0     "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
-103.05439   512214.0    "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
-113.0154    191248.0    "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-115.0543    61507.0     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.06211   61856.0     "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
-125.01532   6037114.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-126.01882   85997.0
-127.01254   4019573.0
-129.07021   226797.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-130.078     602958.0
-137.01562   331896.0    "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
-139.0309    780894.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
-140.99162   137268.0
-141.00285   65567.0
-141.01048   108664.0    "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
-151.03107   202825.0    "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
-165.04663   986782.0    "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
-173.50876   86407.0
-
+87.0807	394679.0	"Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True"
+89.03882	144548.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05441	100589.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04928	72012.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.04659	60868.0	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05439	512214.0	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+113.0154	191248.0	"Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+115.0543	61507.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211	61856.0	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532	6037114.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01882	85997.0
+127.01254	4019573.0
+129.07021	226797.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078	602958.0
+137.01562	331896.0	"Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True"
+139.0309	780894.0	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+140.99162	137268.0
+141.00285	65567.0
+141.01048	108664.0	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+151.03107	202825.0	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+165.04663	986782.0	"Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
+173.50876	86407.0
+
+COMPOUND_NAME: Penconazole
 SCANNUMBER: 2459
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5324,18 +5325,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-102.04659   746383.0    "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
-122.99965   1405085.0   "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-137.01562   2859486.0   "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-158.97626   62049868.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-172.99223   3885430.0   "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
-
+102.04659	746383.0	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+122.99965	1405085.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+137.01562	2859486.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	62049868.0	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+172.99223	3885430.0	"Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Propiconazole
 SCANNUMBER: 3131
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5346,18 +5347,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-122.99965   303053.0    "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
-158.97626   24240670.0  "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-172.9556    1323126.0   "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
-186.97108   391981.0    "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
-190.96622   431621.0    "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
-
+122.99965	303053.0	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+158.97626	24240670.0	"Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+172.9556	1323126.0	"Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+186.97108	391981.0	"Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True"
+190.96622	431621.0	"Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Tebuconazole
 SCANNUMBER: 2993
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5368,28 +5369,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-89.03882    78455.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-103.05439   150981.0    "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
-115.0543    806550.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-116.06211   1104744.0   "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
-125.01532   7312966.0   "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-129.07021   192428.0    "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
-130.078     394675.0
-133.06488   89665.0     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
-137.01562   81241.0     "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
-139.0309    552019.0    "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
-143.06068   143813.0    "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
-144.09352   109186.0    "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
-151.03107   2225088.0   "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
-165.04663   474739.0    "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
-179.0621    93619.0     "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
-
+89.03882	78455.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+103.05439	150981.0	"Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+115.0543	806550.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211	1104744.0	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532	7312966.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+129.07021	192428.0	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078	394675.0
+133.06488	89665.0	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+137.01562	81241.0	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.0309	552019.0	"Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True"
+143.06068	143813.0	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+144.09352	109186.0	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
+151.03107	2225088.0	"Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True"
+165.04663	474739.0	"Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True"
+179.0621	93619.0	"Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
+
+COMPOUND_NAME: Tetraconazole
 SCANNUMBER: 1845
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5400,19 +5401,19 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-115.05463   210733.0    "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-149.01559   493803.0    "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
-150.02344   1143618.0   "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
-158.97679   15780315.0  "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
-176.96693   301907.0    "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
-184.99236   249943.0    "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
-
+115.05463	210733.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+149.01559	493803.0	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	1143618.0	"Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
+158.97679	15780315.0	"Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+176.96693	301907.0	"Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
+184.99236	249943.0	"Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Triflumizole
 SCANNUMBER: 2640
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5423,15 +5424,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-278.05542   29552484.0  "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
-346.09351   955540.0    "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
-
+278.05542	29552484.0	"Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True"
+346.09351	955540.0	"Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Triticonazole
 SCANNUMBER: 2549
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5442,72 +5443,72 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
-89.03882    57349.0     "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-91.05464    43853.0     "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-95.04953    68354.0     "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
-95.08585    78735.0     "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
-105.04505   52373.0     "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
-105.07019   44975.0     "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
-109.06509   75668.0     "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
-109.10148   51915.0     "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
-113.01572   53023.0     "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
-115.05463   68376.0     "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
-123.0806    45319.0     "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
-124.08866   67815.0     "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
-125.0157    4347652.0   "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-127.01254   310325.0
-128.06239   303332.0    "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
-130.078     46406.0
-138.99483   44710.0     "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
-139.03134   105057.0    "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
-141.0033    76537.0
-141.01048   71845.0     "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
-141.07028   162099.0    "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
-142.07797   64263.0
-145.0649    84426.0     "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
-149.01559   164192.0    "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
-150.97079   108504.0
-151.01263   78052.0
-151.03107   81877.0     "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
-152.0202    168874.0
-152.06247   59642.0
-153.06992   138585.0    "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
-154.07816   168480.0
-155.00728   52088.0
-155.06064   174636.0    "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
-155.07307   63253.0     "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
-155.08603   105852.0    "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
-156.09389   497246.0
-160.97346   52002.0
-161.97681   59631.0
-162.0233    93274.0
-162.97058   1449389.0   "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
-163.0309    743940.0    "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
-165.04663   51233.0     "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
-165.06996   567265.0    "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
-166.07343   191274.0
-167.0768    126513.0
-167.08606   45824.0     "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
-174.97041   93433.0     "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
-175.0313    553302.0    "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
-176.03931   76155.0
-177.04655   73758.0     "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
-178.96568   128779.0
-181.10179   157033.0    "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
-185.07611   76498.0
-188.98663   142622.0
-189.04662   686868.0    "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
-189.05568   66741.0
-190.04179   48399.0     "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
-191.06258   581232.0    "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
-196.12456   74697.0
-
+89.03882	57349.0	"Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+91.05464	43853.0	"Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+95.04953	68354.0	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+95.08585	78735.0	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True"
+105.04505	52373.0	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.07019	44975.0	"Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True"
+109.06509	75668.0	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+109.10148	51915.0	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+113.01572	53023.0	"Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True"
+115.05463	68376.0	"Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True"
+123.0806	45319.0	"Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True"
+124.08866	67815.0	"Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False"
+125.0157	4347652.0	"Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+127.01254	310325.0
+128.06239	303332.0	"Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False"
+130.078	46406.0
+138.99483	44710.0	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.03134	105057.0	"Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True"
+141.0033	76537.0
+141.01048	71845.0	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.07028	162099.0	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797	64263.0
+145.0649	84426.0	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.01559	164192.0	"Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True"
+150.97079	108504.0
+151.01263	78052.0
+151.03107	81877.0	"Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True"
+152.0202	168874.0
+152.06247	59642.0
+153.06992	138585.0	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07816	168480.0
+155.00728	52088.0
+155.06064	174636.0	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07307	63253.0	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+155.08603	105852.0	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+156.09389	497246.0
+160.97346	52002.0
+161.97681	59631.0
+162.0233	93274.0
+162.97058	1449389.0	"Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
+163.0309	743940.0	"Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True"
+165.04663	51233.0	"Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True"
+165.06996	567265.0	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07343	191274.0
+167.0768	126513.0
+167.08606	45824.0	"Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
+174.97041	93433.0	"Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
+175.0313	553302.0	"Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True"
+176.03931	76155.0
+177.04655	73758.0	"Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True"
+178.96568	128779.0
+181.10179	157033.0	"Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True"
+185.07611	76498.0
+188.98663	142622.0
+189.04662	686868.0	"Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True"
+189.05568	66741.0
+190.04179	48399.0	"Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True"
+191.06258	581232.0	"Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
+196.12456	74697.0
+
+COMPOUND_NAME: Spinetoram L
 SCANNUMBER: 3229
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5518,34 +5519,34 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-85.06505    76410.0     "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
-87.04429    159491.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
-95.04928    101292.0    "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
-97.06514    990457.0    "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
-98.09655    3217928.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
-99.04415    293676.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
-99.08067    604833.0    "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
-101.06004   88798.0     "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
-111.04435   94328.0     "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
-115.0755    369305.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
-124.11241   164399.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
-125.05997   306356.0    "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
-127.07556   185334.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
-142.12299   6861919.0   "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
-157.08623   113064.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
-160.13321   150610.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
-169.10155   133452.0    "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
-173.50752   93996.0
-183.11732   117521.0    "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
-211.11166   121662.0    "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
-213.09132   89441.0     "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
-
+85.06505	76410.0	"Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
+87.04429	159491.0	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
+95.04928	101292.0	"Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True"
+97.06514	990457.0	"Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
+98.09655	3217928.0	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415	293676.0	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067	604833.0	"Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
+101.06004	88798.0	"Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True"
+111.04435	94328.0	"Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
+115.0755	369305.0	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241	164399.0	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997	306356.0	"Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True"
+127.07556	185334.0	"Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
+142.12299	6861919.0	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+157.08623	113064.0	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
+160.13321	150610.0	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+169.10155	133452.0	"Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True"
+173.50752	93996.0
+183.11732	117521.0	"Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True"
+211.11166	121662.0	"Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True"
+213.09132	89441.0	"Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
+
+COMPOUND_NAME: Emamectin benzoate
 SCANNUMBER: 3373
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5556,24 +5557,24 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-95.04928    292923.0    "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
-98.06031    268499.0    "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
-108.08107   688810.0    "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
-109.10148   229513.0    "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
-114.0916    233366.0    "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
-119.08569   201386.0    "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
-123.11689   375128.0    "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
-126.09174   1876739.0   "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
-140.10709   213152.0    "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
-158.11794   18414448.0  "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
-173.50876   230972.0
-
+95.04928	292923.0	"Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True"
+98.06031	268499.0	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+108.08107	688810.0	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.10148	229513.0	"Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True"
+114.0916	233366.0	"Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True"
+119.08569	201386.0	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.11689	375128.0	"Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True"
+126.09174	1876739.0	"Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
+140.10709	213152.0	"Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
+158.11794	18414448.0	"Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
+173.50876	230972.0
+
+COMPOUND_NAME: Fenpropimorph
 SCANNUMBER: 1283
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5584,27 +5585,27 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-91.05441    1025363.0   "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
-98.09655    5764430.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
-102.09142   427096.0    "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
-105.0699    3838997.0   "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
-107.08563   608609.0    "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
-116.10709   2962134.0   "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
-117.06997   1187727.0   "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
-119.08569   5923314.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
-130.1226    4460902.0   "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
-132.09351   5501752.0   "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
-145.10147   350602.0    "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
-147.11678   29169826.0  "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
-161.13254   881881.0    "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
-304.26379   2555976.0   "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
-
+91.05441	1025363.0	"Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True"
+98.09655	5764430.0	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True"
+102.09142	427096.0	"Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True"
+105.0699	3838997.0	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08563	608609.0	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+116.10709	2962134.0	"Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True"
+117.06997	1187727.0	"Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+119.08569	5923314.0	"Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+130.1226	4460902.0	"Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True"
+132.09351	5501752.0	"Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False"
+145.10147	350602.0	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11678	29169826.0	"Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True"
+161.13254	881881.0	"Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
+304.26379	2555976.0	"Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Spirodiclofen
 SCANNUMBER: 4501
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5615,16 +5616,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-313.03357   548684.0
-313.03952   12618725.0  "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
-411.11246   2380661.0   "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
-
+313.03357	548684.0
+313.03952	12618725.0	"Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True"
+411.11246	2380661.0	"Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
+
+COMPOUND_NAME: Spinosad
 SCANNUMBER: 2899
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5635,37 +5636,37 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
-85.06505    290872.0    "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
-95.08585    281431.0    "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
-97.06514    4107321.0   "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
-98.09655    11811636.0  "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
-99.04415    1980639.0   "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
-99.08067    1702591.0   "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
-101.05976   1777858.0   "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
-113.05991   355791.0    "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
-115.0755    428942.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
-124.11241   549097.0    "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
-125.05997   1372437.0   "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
-129.09106   504378.0    "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
-142.12299   24420248.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
-145.08598   799808.0    "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
-155.08551   1085827.0   "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
-157.08623   650576.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
-160.13321   457492.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
-169.10155   538427.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
-173.50937   310025.0
-183.08075   246373.0    "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
-197.09599   753984.0    "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
-199.07574   416158.0    "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
-201.0916    354498.0    "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
-225.09103   339682.0    "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
-
+85.06505	290872.0	"Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True"
+95.08585	281431.0	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
+97.06514	4107321.0	"Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
+98.09655	11811636.0	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415	1980639.0	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067	1702591.0	"Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
+101.05976	1777858.0	"Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True"
+113.05991	355791.0	"Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True"
+115.0755	428942.0	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241	549097.0	"Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True"
+125.05997	1372437.0	"Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True"
+129.09106	504378.0	"Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True"
+142.12299	24420248.0	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+145.08598	799808.0	"Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True"
+155.08551	1085827.0	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.08623	650576.0	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True"
+160.13321	457492.0	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+169.10155	538427.0	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.50937	310025.0
+183.08075	246373.0	"Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True"
+197.09599	753984.0	"Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True"
+199.07574	416158.0	"Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
+201.0916	354498.0	"Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True"
+225.09103	339682.0	"Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
+
+COMPOUND_NAME: Spirotetramat
 SCANNUMBER: 1978
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5676,38 +5677,38 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
-117.07031   3145654.0   "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
-119.08569   1788706.0   "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
-131.08598   559926.0    "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
-143.08594   1443391.0   "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
-145.06535   755443.0    "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
-145.10147   3741174.0   "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
-147.08087   660014.0    "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
-155.08603   1939864.0   "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
-157.10155   488130.0    "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
-160.11253   518572.0    "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
-169.10155   615151.0    "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
-173.06003   2045691.0   "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
-173.09608   1047769.0   "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
-182.10933   614118.0
-183.11732   922964.0    "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
-188.10699   1101991.0   "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
-192.09375   469162.0
-197.13313   1231311.0   "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
-207.11739   667038.0    "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
-216.10236   45921764.0  "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
-225.12729   615992.0    "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
-244.13345   5845476.0   "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
-253.12317   483222.0    "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
-270.14972   5260680.0   "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
-302.17508   467268.0    "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
-
+117.07031	3145654.0	"Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.08569	1788706.0	"Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True"
+131.08598	559926.0	"Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True"
+143.08594	1443391.0	"Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True"
+145.06535	755443.0	"Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+145.10147	3741174.0	"Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True"
+147.08087	660014.0	"Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
+155.08603	1939864.0	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.10155	488130.0	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+160.11253	518572.0	"Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True"
+169.10155	615151.0	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.06003	2045691.0	"Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True"
+173.09608	1047769.0	"Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
+182.10933	614118.0
+183.11732	922964.0	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+188.10699	1101991.0	"Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True"
+192.09375	469162.0
+197.13313	1231311.0	"Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
+207.11739	667038.0	"Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
+216.10236	45921764.0	"Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True"
+225.12729	615992.0	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
+244.13345	5845476.0	"Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True"
+253.12317	483222.0	"Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
+270.14972	5260680.0	"Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True"
+302.17508	467268.0	"Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Spinetoram J
 SCANNUMBER: 2785
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5718,32 +5719,32 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
-87.04429    367892.0    "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
-95.04928    288081.0    "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
-97.06488    2777411.0   "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
-98.09655    8992013.0   "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
-99.04415    801171.0    "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
-99.08067    1598443.0   "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
-111.04435   203657.0    "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
-115.0755    975367.0    "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
-124.11241   446241.0    "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
-125.05997   894301.0    "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
-127.07556   507677.0    "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
-142.12299   18851726.0  "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
-157.08623   430463.0    "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
-157.10155   1058798.0   "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
-160.13321   524113.0    "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
-171.11707   230127.0    "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
-199.11194   246050.0    "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
-203.10715   581698.0    "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
-217.12222   236328.0    "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
-
+87.04429	367892.0	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
+95.04928	288081.0	"Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True"
+97.06488	2777411.0	"Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True"
+98.09655	8992013.0	"Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True"
+99.04415	801171.0	"Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True"
+99.08067	1598443.0	"Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True"
+111.04435	203657.0	"Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True"
+115.0755	975367.0	"Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True"
+124.11241	446241.0	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997	894301.0	"Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True"
+127.07556	507677.0	"Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True"
+142.12299	18851726.0	"Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True"
+157.08623	430463.0	"Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True"
+157.10155	1058798.0	"Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True"
+160.13321	524113.0	"Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True"
+171.11707	230127.0	"Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True"
+199.11194	246050.0	"Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True"
+203.10715	581698.0	"Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True"
+217.12222	236328.0	"Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
+
+COMPOUND_NAME: Hydramethylnon
 SCANNUMBER: 1646
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5754,61 +5755,61 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-86.09703    592073.0    "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
-97.07668    1102254.0   "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
-102.04713   162761.0    "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
-109.07671   152336.0    "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
-111.09241   210434.0    "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
-112.08799   1438576.0   "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
-112.1001    1334338.0
-113.10799   1043525.0   "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
-126.10352   2018271.0   "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
-127.11132   687935.0
-128.1188    2868988.0   "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
-151.03604   3123530.0   "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
-153.11414   318101.0    "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
-159.04243   1900688.0   "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
-163.12367   266550.0    "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
-169.04726   264978.0
-171.04259   9972201.0   "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
-178.04718   949330.0    "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
-183.04219   978938.0    "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
-196.0376    218268.0    "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
-198.05374   693364.0    "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
-209.05803   231723.0    "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
-213.06461   1076938.0   "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
-214.04874   274804.0
-218.05339   138241.0    "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
-223.04858   173264.0    "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
-225.06474   1428863.0   "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
-238.05968   4320120.0   "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
-239.08025   155000.0    "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
-247.08057   319312.0    "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
-253.14586   318558.0    "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
-255.08643   272181.0    "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
-267.08603   1563035.0   "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
-270.13541   250539.0
-281.12677   392614.0    "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
-295.14307   440522.0    "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
-298.08517   500719.0    "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
-298.15424   170519.0    "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
-299.09323   317366.0    "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
-307.14276   192450.0    "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
-323.14941   13337730.0  "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
-328.07541   186287.0    "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
-334.15344   701456.0    "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
-348.08228   404641.0    "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
-353.0658    262110.0
-366.07346   193709.0    "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
-368.08932   5815862.0
-495.20059   2433116.0   "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
-
+86.09703	592073.0	"Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
+97.07668	1102254.0	"Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
+102.04713	162761.0	"Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
+109.07671	152336.0	"Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
+111.09241	210434.0	"Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
+112.08799	1438576.0	"Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
+112.1001	1334338.0
+113.10799	1043525.0	"Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
+126.10352	2018271.0	"Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
+127.11132	687935.0
+128.1188	2868988.0	"Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True"
+151.03604	3123530.0	"Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True"
+153.11414	318101.0	"Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True"
+159.04243	1900688.0	"Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
+163.12367	266550.0	"Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
+169.04726	264978.0
+171.04259	9972201.0	"Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
+178.04718	949330.0	"Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
+183.04219	978938.0	"Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True"
+196.0376	218268.0	"Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True"
+198.05374	693364.0	"Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
+209.05803	231723.0	"Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True"
+213.06461	1076938.0	"Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
+214.04874	274804.0
+218.05339	138241.0	"Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
+223.04858	173264.0	"Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True"
+225.06474	1428863.0	"Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
+238.05968	4320120.0	"Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True"
+239.08025	155000.0	"Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True"
+247.08057	319312.0	"Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
+253.14586	318558.0	"Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True"
+255.08643	272181.0	"Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True"
+267.08603	1563035.0	"Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True"
+270.13541	250539.0
+281.12677	392614.0	"Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
+295.14307	440522.0	"Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
+298.08517	500719.0	"Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True"
+298.15424	170519.0	"Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
+299.09323	317366.0	"Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
+307.14276	192450.0	"Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
+323.14941	13337730.0	"Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True"
+328.07541	186287.0	"Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
+334.15344	701456.0	"Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True"
+348.08228	404641.0	"Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True"
+353.0658	262110.0
+366.07346	193709.0	"Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
+368.08932	5815862.0
+495.20059	2433116.0	"Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
+
+COMPOUND_NAME: Aminocarb_1
 SCANNUMBER: 742
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5819,18 +5820,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   176701.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
-122.06016   1917070.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
-136.07611   928093.0    "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
-137.08363   8823033.0   "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
-152.10725   186336.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
-
+120.05733	176701.0	"Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
+122.06016	1917070.0	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611	928093.0	"Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.08363	8823033.0	"Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
+152.10725	186336.0	"Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Aminocarb_2
 SCANNUMBER: 1198
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5841,18 +5842,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   247123.0    "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
-122.06016   2666029.0   "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
-136.07611   1253139.0   "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
-137.08363   12201258.0  "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
-152.10725   242082.0    "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
-
+120.05733	247123.0	"Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False"
+122.06016	2666029.0	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611	1253139.0	"Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True"
+137.08363	12201258.0	"Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False"
+152.10725	242082.0	"Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Propamocarb_1
 SCANNUMBER: 687
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5863,15 +5864,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     201548.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
-102.05516   5038638.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
-
+86.0966	201548.0	"Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
+102.05516	5038638.0	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Propamocarb_2
 SCANNUMBER: 1108
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5882,15 +5883,15 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     107829.0    "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
-102.05516   2507023.0   "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
-
+86.0966	107829.0	"Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True"
+102.05516	2507023.0	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+COMPOUND_NAME: Formetanate_1
 SCANNUMBER: 711
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5901,26 +5902,26 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-93.03365    1796.0      "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
-107.04935   1981.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
-111.04435   82262.0     "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-118.04142   1927.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
-120.04462   150907.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
-121.03984   67610.0     "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
-122.06016   5909.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
-122.75254   1678.0
-150.98424   1930.0
-165.1024    143887.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
-173.50876   2616.0
-200.05632   2056.0
-208.52768   2170.0
-
+93.03365	1796.0	"Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+107.04935	1981.0	"Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+111.04435	82262.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.04142	1927.0	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462	150907.0	"Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
+121.03984	67610.0	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016	5909.0	"Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
+122.75254	1678.0
+150.98424	1930.0
+165.1024	143887.0	"Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+173.50876	2616.0
+200.05632	2056.0
+208.52768	2170.0
+
+COMPOUND_NAME: Formetanate_2
 SCANNUMBER: 1161
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5931,28 +5932,28 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.05441    6330.0      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
-93.03365    27201.0     "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
-107.04935   4024.0      "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
-111.04435   131558.0    "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
-115.05429   3711.0      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
-117.06996   5571.0      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
-118.04177   4476.0      "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
-120.04462   274740.0    "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
-121.03984   113412.0    "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
-122.06016   7843.0      "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
-124.07605   4049.0      "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
-135.04427   4178.0      "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
-145.06488   3067.0      "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
-164.95049   3848.0
-165.1024    263802.0    "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
-
+91.05441	6330.0	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.03365	27201.0	"Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True"
+107.04935	4024.0	"Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True"
+111.04435	131558.0	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+115.05429	3711.0	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06996	5571.0	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.04177	4476.0	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462	274740.0	"Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True"
+121.03984	113412.0	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016	7843.0	"Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True"
+124.07605	4049.0	"Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True"
+135.04427	4178.0	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+145.06488	3067.0	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+164.95049	3848.0
+165.1024	263802.0	"Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+
+COMPOUND_NAME: Mexacarbate
 SCANNUMBER: 1328
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5963,18 +5964,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-134.07283   2632951.0   "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
-136.07611   26036728.0  "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
-150.092     1572118.0   "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
-151.09932   54847764.0  "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
-166.12282   1541928.0   "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
-
+134.07283	2632951.0	"Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+136.07611	26036728.0	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+150.092	1572118.0	"Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True"
+151.09932	54847764.0	"Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False"
+166.12282	1541928.0	"Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
+
+COMPOUND_NAME: Monceren
 SCANNUMBER: 3999
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -5985,18 +5986,18 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-89.03881    550831.0    "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
-94.06543    635265.0    "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
-106.06545   446416.0    "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
-125.01307   512150.0
-125.01532   37442116.0  "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
-
+89.03881	550831.0	"Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True"
+94.06543	635265.0	"Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True"
+106.06545	446416.0	"Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True"
+125.01307	512150.0
+125.01532	37442116.0	"Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+
+COMPOUND_NAME: Desmedipham
 SCANNUMBER: 2271
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -6007,16 +6008,16 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-136.03947   1773399.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
-154.04993   1002798.0   "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
-182.08162   6480130.0   "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
-
+136.03947	1773399.0	"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
+154.04993	1002798.0	"Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True"
+182.08162	6480130.0	"Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
+
+COMPOUND_NAME: Phenmedipham
 SCANNUMBER: 2458
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -6027,12 +6028,11 @@
 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
 IONIZATION: ESI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-136.03947   2596929.0   "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
-168.06587   7038054.0   "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"
-
+136.03947	2596929.0	"Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
+168.06587	7038054.0	"Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"
+
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/metadata.csv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/metadata.csv	Mon Jun 30 13:04:10 2025 +0000
@@ -0,0 +1,171 @@
+adduct,authors,compound_name,formula,inchikey,instrument,instrument_type,ionization,ionmode,license,num_peaks,peak_comments,precursor_mz,retention_time,scannumber,smiles,spectrumtype
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acephate,C4H10NO3PS,YASYVMFAVPKPKE-SECBINFHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,,184.0194,1.232997,1161,COP(=O)(N=C(O)C)SC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbaryl,C12H11NO2,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,1,"{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}",202.0863,5.259445,2257,CN=C(Oc1cccc2c1cccc2)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dicrotophos,C8H16NO5P,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}",238.0844,2.025499,1516,COP(=O)(OC(=CC(=O)N(C)C)C)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethoate,C5H12NO3PS2,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}",230.0072,2.866696,1865,CN=C(CSP(=S)(OC)OC)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethomorph,C21H22NO4Cl,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}",388.1316,7.060486,3852,COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methamidophos,C2H8NO2PS,NNKVPIKMPCQWCG-ZCFIWIBFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}",142.0089,1.153307,1009,COP(=O)(SC)N,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mevinphos,C7H13O6P,GEPDYQSQVLXLEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}",225.0525,2.876307,1924,COC(=O)C=C(OP(=O)(OC)OC)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Omethoate,C5H12NO4PS,PZXOQEXFMJCDPG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}",214.0303,1.33423,1246,CN=C(CSP(=O)(OC)OC)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Temephos,C16H20O6P2S3,WWJZWCUNLNYYAU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,44,"{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}",466.9978,7.736881,5447,COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Trichlorfon,C4H8O4Cl3P,NFACJZMKEDPNKN-VKHMYHEASA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}",256.9308,2.242985,1625,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Vamidothion,C8H18NO4PS2,LESVOLZBIFDZGS-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}",288.0491,2.914602,2002,CN=C(C(SCCSP(=O)(OC)OC)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aldicarb sulfone,C7H14N2O4S,YRRKLBAKDXSTNC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",223.075,1.483623,1209,CN=C(ON=CC(S(=O)(=O)C)(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Benfuracarb,C20H30N2O5S,FYZBOYWSHKHDMT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",411.1956,7.163228,4766,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Butoxycarboxim,C7H14N2O4S,CTJBHIROCMPUKL-HOITVRGQSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",223.075,1.483623,1209,CN=C(ON=C(C(S(=O)(=O)C)C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Furathiocarb,C18H26N2O5S,HAWJXYBZNNRMNO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,49,"{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",383.1642,7.19165,4928,CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methabenzthiazuron,C10H11N3OS,RRVIAQKBTUQODI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}",222.0702,6.711947,3333,CN=C(N(c1nc2c(s1)cccc2)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebuthiuron,C9H16N4OS,HBPDKDSFLXWOAE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}",229.1121,4.241355,1984,CN=C(N(c1nnc(s1)C(C)(C)C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thidiazuron,C9H8N4OS,HFCYZXMHUIHAQI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}",221.0497,4.909884,2185,OC(=Nc1ccccc1)Nc1cnns1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethiofencarb,C11H15NO2S,HEZNVIYQEUHLNI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}",226.09,5.074083,2307,CCSCc1ccccc1OC(=NC)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methiocarb,C11H15NO2S,YFBPRJGDJKVWAH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}",226.0899,6.352629,2724,CN=C(Oc1cc(C)c(c(c1)C)SC)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbofuran,C12H15NO3,DUEPRVBVGDRKAG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}",222.1128,4.14677,1753,CN=C(Oc1cccc2c1OC(C2)(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chloroxuron,C15H15N2O2Cl,IVUXTESCPZUGJC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,34,"{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}",291.09,6.824893,4866,Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chlortoluron,C10H13N2OCl,JXCGFZXSOMJFOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}",213.0795,5.193264,2586,OC(=Nc1ccc(c(c1)Cl)C)N(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cycluron,C11H22N2O,DQZCVNGCTZLGAQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}",199.1809,5.00998,2273,CN(C(=NC1CCCCCCC1)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diethofencarb,C14H21NO4,LNJNFVJKDJYTEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}",268.1547,6.124817,3582,CCOc1cc(ccc1OCC)N=C(OC(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diflubenzuron,C14H9N2O2ClF2,QQQYTWIFVNKMRW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}",311.0396,6.959446,5619,O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diuron,C9H10N2OCl2,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",233.0248,5.711479,3192,OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dioxacarb,C11H13NO4,SDKQRNRRDYRQKY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}",224.092,2.808769,1320,CN=C(Oc1ccccc1C1OCCO1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Bendiocarb,C11H13NO4,XEGGRYVFLWGFHI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}",224.092,4.036841,1667,CN=C(Oc1cccc2c1OC(O2)(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenobucarb,C12H17NO2,DIRFUJHNVNOBMY-VIFPVBQESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}",208.1339,5.279047,2735,CCC(c1ccccc1OC(=NC)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flufenoxuron,C21H11N2O3ClF6,RYLHNOVXKPXDIP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}",489.044,7.258582,7794,OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluometuron,C10H11N2OF3,RZILCCPWPBTYDO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}",233.0903,4.295248,1879,OC(=Nc1cccc(c1)C(F)(F)F)N(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Forchlorfenuron,C12H10N3OCl,GPXLRLUVLMHHIK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}",248.0593,6.068144,3521,OC(=Nc1ccccc1)Nc1ccnc(c1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",3-Hydroxycarbofuran,C12H15NO4,RHSUJRQZTQNSLL-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}",238.1075,2.534817,1109,CN=C(Oc1cccc2c1OC(C2O)(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Indoxacarb,C22H17N3O7ClF3,VBCVPMMZEGZULK-NRFANRHFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,38,"{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}",528.0795,7.23968,7519,COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Iprovalicarb,C18H28N2O3,NWUWYYSKZYIQAE-WMCAAGNKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}",321.218,6.291288,3798,CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Isoproturon,C12H18N2O,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,27,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}",207.1494,4.953308,2221,O=C(N(C)C)Nc1ccc(cc1)C(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Linuron,C9H10N2O2Cl2,XKJMBINCVNINCA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}",249.0202,6.428301,3991,CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metobromuron,C9H11N2O2Br,WLFDQEVORAMCIM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}",259.0081,5.555997,2948,CON(C(=O)Nc1ccc(cc1)Br)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monolinuron,C9H11N2O2Cl,LKJPSUCKSLORMF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}",215.0587,5.086284,2345,CON(C(=O)Nc1ccc(cc1)Cl)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenoxycarb,C17H19NO4,HJUFTIJOISQSKQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}",302.1392,7.007411,6056,CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenuron,C9H12N2O,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}",165.1026,2.603287,1173,CN(C(=Nc1ccccc1)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Isoprocarb,C11H15NO2,QBSJMKIUCUGGNG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}",194.1181,4.552796,2001,CN=C(Oc1ccccc1C(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyraclostrobin,C19H18N3O4Cl,HZRSNVGNWUDEFX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}",388.107,7.421628,8910,COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Siduron_1,C14H20N2O,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",233.1652,5.922128,3358,CC1CCCCC1NC(=Nc1ccccc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Siduron_2,C14H20N2O,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",233.1654,6.048454,3451,CC1CCCCC1NC(=Nc1ccccc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiobencarb,C12H16NOClS,QHTQREMOGMZHJV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",258.0717,7.094566,6489,CCN(C(=O)SCc1ccc(cc1)Cl)CC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triflumuron,C15H10N2O3ClF3,XAIPTRIXGHTTNT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}",359.0412,6.978649,5946,O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propham,C10H13NO2,VXPLXMJHHKHSOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}",180.1022,6.134321,3629,CC(OC(=Nc1ccccc1)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propoxur,C11H15NO3,ISRUGXGCCGIOQO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}",210.1129,3.894733,1562,CN=C(Oc1ccccc1OC(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Neburon,C12H16N2OCl2,CCGPUGMWYLICGL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",275.0721,6.834164,4942,CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pirimicarb,C11H18N4O2,YFGYUFNIOHWBOB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}",239.1508,2.886323,1410,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Promecarb,C12H17NO2,DTAPQAJKAFRNJB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}",208.1339,5.65392,3089,CN=C(Oc1cc(C)cc(c1)C(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ametryn,C9H17N5S,RQVYBGPQFYCBGX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}",228.1282,4.38309,2984,CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Azoxystrobin,C22H17N3O5,WFDXOXNFNRHQEC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,46,"{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}",404.1249,6.9269,7002,COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Benalaxyl,C20H23NO3,CJPQIRJHIZUAQP-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}",326.1756,7.079875,7850,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Boscalid,C18H12N2OCl2,WYEMLYFITZORAB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,27,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}",343.0408,6.811709,6328,Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbetamide,C12H16N2O3,AMRQXHFXNZFDCH-VIFPVBQESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}",237.1238,3.923062,2756,CCN=C(C(OC(=Nc1ccccc1)O)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carfentrazone ethyl,C15H14N3O3Cl2F3,MLKCGVHIFJBRCD-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,75,"{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}",412.045,6.898515,6914,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chlorantraniliprole,C18H14N5O2BrCl2,PSOVNZZNOMJUBI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}",481.9785,6.589343,5260,CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clofentezine,C14H8N4Cl2,UXADOQPNKNTIHB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}",303.0207,7.397017,9818,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyprodinil,C14H15N3,HAORKNGNJCEJBX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,68,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}",226.1346,6.669806,5584,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyromazine_1,C6H10N6,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",167.1043,0.7250975,614,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyromazine_2,C6H10N6,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",167.1043,1.057777,946,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimoxystrobin,C19H22N2O3,WXUZAHCNPWONDH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,25,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}",327.1716,7.042906,7508,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenazaquin,C20H22N2O,DMYHGDXADUDKCQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}",307.1813,7.977267,11226,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenhexamid,C14H17NO2Cl2,VDLGAVXLJYLFDH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}",302.0717,6.679342,5614,OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenpyroximate,C24H27N3O4,YYJNOYZRYGDPNH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,90,"{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}",422.2081,7.825895,10879,Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flonicamid,C9H6N3OF3,RLQJEEJISHYWON-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}",230.054,1.603478,1609,N#CCN=C(c1cnccc1C(F)(F)F)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluoxastrobin,C21H16N4O5ClF,UFEODZBUAFNAEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,85,"{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}",459.0882,7.061409,7721,CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flutolanil,C17H16NO2F3,PTCGDEVVHUXTMP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}",324.1214,6.193638,3979,CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Furalaxyl,C17H19NO4,CIEXPHRYOLIQQD-ZDUSSCGKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,1,"{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}",302.1392,6.193638,3970,COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Imazalil,C14H14N2OCl2,PZBPKYOVPCNPJY-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}",297.0566,3.913752,2732,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Imidacloprid,C9H10N5O2Cl,YWTYJOPNNQFBPC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,36,"{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}",256.0602,3.079668,2109,O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mandipropamid,C23H22NO4Cl,KWLVWJPJKJMCSH-JOCHJYFZSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}",412.1314,6.964275,7168,C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mepanipyrim,C14H13N3,CIFWZNRJIBNXRE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,102,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}",224.1185,6.936112,7089,CC#Cc1nc(Nc2ccccc2)nc(c1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dinotefuran,C7H14N4O3,YKBZOVFACRVRJN-ZCFIWIBFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}",203.1141,1.502809,1471,CN=C(NN(=O)=O)NCC1COCC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metaflumizone,C24H16N4O2F6,MIFOMMKAVSCNKQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,33,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}",507.1251,7.19479,8648,N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metalaxyl,C15H21NO4,ZQEIXNIJLIKNTD-LBPRGKRZSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,24,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}",280.1547,5.550616,3592,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Myclobutanil,C15H17N4Cl,HZJKXKUJVSEEFU-HNNXBMFYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}",289.1221,6.259462,4181,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Oxadixyl,C14H18N2O4,UWVQIROCRJWDKL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}",279.1344,4.402048,3029,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prochloraz,C15H16N3O2Cl3,TVLSRXXIMLFWEO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}",376.0388,7.089308,7968,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometon_1,C10H19N5O,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometon_2,C10H19N5O,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pymetrozine,C10H11N5O,QHMTXANCGGJZRX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}",218.1044,1.373368,1328,CC1=NN=C(N(C1)N=Cc1cccnc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyracarbolid,C13H15NO2,YPCALTGLHFLNGA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}",218.1182,4.72542,3243,OC(=Nc1ccccc1)C1=C(C)OCCC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyrimethanil,C12H13N3,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,43,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}",200.1186,5.598423,3684,Cc1cc(C)nc(n1)Nc1ccccc1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyriproxyfen,C20H19NO3,NHDHVHZZCFYRSB-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}",322.1441,7.483148,10159,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mepronil,C17H19NO2,BCTQJXQXJVLSIG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}",270.1492,6.63015,5448,CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spiroxamine_2,C18H35NO2,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",298.2747,4.628222,3190,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebufenpyrad,C18H24N3OCl,ZZYSLNWGKKDOML-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}",334.1692,7.223254,8797,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbumeton_1,C10H19N5O,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbumeton_2,C10H19N5O,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triadimefon,C14H16N3O2Cl,WURBVZBTWMNKQT-ZDUSSCGKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,34,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}",294.101,6.495691,4753,O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Trifloxystrobin,C20H19N2O4F3,ONCZDRURRATYFI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,20,"{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}",409.1378,7.117416,8085,CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Zoxamide,C14H16Cl3NO2,SOUGWDPPRBKJEX-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}",336.0327,7.042906,7511,CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Quinoxyfen,C15H8NOCl2F,WRPIRSINYZBGPK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,28,"{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}",308.0046,7.693292,10658,Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Rotenone,C23H22O6,JUVIOZPCNVVQFO-NDXORKPFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,118,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}",395.1498,7.674882,10564,COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Secbumeton_1,C10H19N5O,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Secbumeton_2,C10H19N5O,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spiroxamine_1,C18H35NO2,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",298.2746,4.508498,3100,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acibenzolar-S-methyl,C8H6N2OS2,UELITFHSCLAHKR-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,19,"{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}",210.9997,7.209623,6504,CSC(=O)c1cccc2c1snn2,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Bupirimate,C13H24N4O3S,DSKJPMWIHSOYEA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,55,"{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}",317.1649,6.076324,3267,CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Buprofezin,C16H23N3OS,PRLVTUNWOQKEAI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}",306.1638,7.028851,5627,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carboxin,C12H13NO2S,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}",236.0745,5.514598,2650,OC(=Nc1ccccc1)C1=C(C)OCCS1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clethodim_1,C17H26NO3ClS,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,93,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",360.1401,6.687163,4128,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clethodim_2,C17H26NO3ClS,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,68,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",360.1401,7.277172,7016,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clothianidin,C6H8N5O2ClS,PGOOBECODWQEAB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}",250.0162,2.767634,1358,CN=C(NN(=O)=O)NCc1cnc(s1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyazofamid,C13H13N4O2ClS,YXKMMRDKEKCERS-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}",325.0526,6.824718,4651,N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethiprole,C13H9N4OCl2F3S,FNELVJVBIYMIMC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}",396.991,5.828761,2873,N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethofumesate,C13H18O5S,IRCMYGHHKLLGHV-GFCCVEGCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}",287.0957,6.01901,3176,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenamidone,C17H17N3OS,LMVPQMGRYSRMIW-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,23,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}",312.1172,6.626915,4022,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fipronil,C12H4N4OCl2F6S,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,44,"{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}",436.9474,6.367518,3428,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flufenacet,C14H13N3O2F4S,IANUJLZYFUDJIH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}",364.0744,6.476889,3663,Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hexythiazox,C17H21N2O2ClS,XGWIJUOSCAQSSV-XHDPSFHLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}",353.1096,7.46046,7986,CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mefenacet,C16H14N2O2S,XIGAUIHYSDTJHW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}",299.0857,7.143147,6090,O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mesotrione,C14H13NO7S,KPUREKXXPHOJQT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}",340.0492,4.438974,1880,O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methoprotryne,C11H21N5OS,DDUIUBPJPOKOMV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}",272.1545,4.953537,2365,COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metribuzin,C8H14N4OS,FOXFZRUHNHCZPX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,62,"{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}",215.0965,4.458099,1932,CSc1nnc(c(=O)n1N)C(C)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometryne,C10H19N5S,AAEVYOVXGOFMJO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}",242.1439,4.990861,2407,CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyridaben,C19H25N2OClS,DWFZBUWUXWZWKD-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}",365.1459,7.556859,8415,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Simetryn,C8H15N5S,MGLWZSOBALDPEK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}",214.1124,3.75983,1608,CCN=c1nc(SC)[nH]c(=NCC)[nH]1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Sulfentrazone,C11H10N4O3Cl2F2S,OORLZFUTLGXMEF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,48,"{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}",386.99,4.825635,2110,Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbutryn,C10H19N5S,IROINLKCQGIITA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}",242.1439,4.990861,2407,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiabendazole,C10H7N3S,WJCNZQLZVWNLKY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}",202.0437,2.44406,1232,c1scc(n1)c1nc2c([nH]1)cccc2,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiacloprid,C10H9N4ClS,HOKKPVIRMVDYPB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}",253.0315,4.159843,1685,N#CN=C1SCCN1Cc1ccc(nc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiamethoxam,C8H10N5O3ClS,NWWZPOKUUAIXIW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}",292.0273,2.35524,1108,CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tricyclazole,C9H7N3S,DQJCHOQLCLEDLL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}",190.0439,5.514598,2638,Cc1cccc2c1n1cnnc1s2,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenarimol,C17H12N2OCl2,NHOWDZOIZKMVAI-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,60,"{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}",331.0412,6.876775,2801,Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenbuconazole,C19H17N4Cl,RQDJADAKIFFEKQ-IBGZPJMESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}",337.1223,7.045859,3202,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluquinconazole,C16H8N5OCl2F,IJJVMEJXYNJXOJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}",376.0173,7.093534,3422,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flutriafol,C16H13N3OF2,JWUCHKBSVLQQCO-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}",302.1111,5.240544,1408,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fuberidazole,C11H8N2O,UYJUZNLFJAWNEZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}",185.0715,2.456748,1202,c1coc(c1)c1nc2c([nH]1)cccc2,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyproconazole_1,C15H18N3OCl,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",292.122,6.138374,1619,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyproconazole_2,C15H18N3OCl,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",292.1225,6.36811,1786,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diclobutrazol,C15H19N3OCl2,URDNHJIVMYZFRT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",328.0983,6.830443,2657,Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Difenoconazole,C19H17N3O3Cl2,BQYJATMQXGBDHF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}",406.0727,7.351549,4342,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diniconazole,C15H17N3OCl2,FBOUIAKEJMZPQG-CQSZACIVSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,52,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}",326.0832,6.999194,3119,Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Epoxiconazole,C17H13N3OClF,ZMYFCFLJBGAQRS-IAGOWNOFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}",330.0806,6.999194,3124,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Etaconazole,C14H15N3O2Cl2,DWRKFAJEBUWTQM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",328.0626,6.802904,2581,CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethirimol,C11H19N3O,BBXXLROWFHWFQY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,32,"{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}",210.1608,2.246086,1043,CCCCc1c(O)nc(=NCC)[nH]c1C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hexaconazole,C14H17N3OCl2,STMIIPIFODONDC-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}",314.0833,6.793731,2543,CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ipconazole,C18H24N3OCl,QTYCMDBMOLSEAM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}",334.1694,7.112235,3476,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metconazole,C17H22N3OCl,XWPZUHJBOLQNMN-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}",320.1538,7.017605,3161,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Nuarimol,C17H12N2OClF,SAPGTCDSBGMXCD-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,59,"{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}",315.0705,6.452959,1883,Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Paclobutrazol,C15H20N3OCl,RMOGWMIKYWRTKW-UONOGXRCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}",294.1362,6.358851,1764,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Penconazole,C13H15N3Cl2,WKBPZYKAUNRMKP-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}",284.0724,6.747501,2459,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propiconazole,C15H17N3O2Cl2,STJLVHWMYQXCPB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}",342.0777,6.999194,3131,CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebuconazole,C16H22N3OCl,PXMNMQRDXWABCY-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}",308.1532,6.933391,2993,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tetraconazole,C13H11N3OCl2F4,LQDARGUHUSPFNL-QMMMGPOBSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}",372.0302,6.434036,1845,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triflumizole,C15H15N3OClF3,HSMVPDGQOIQYSR-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}",346.094,6.821252,2640,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triticonazole,C17H20N3OCl,PPDBOQMNKNNODG-QGZVFWFLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,59,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}",318.1369,6.793731,2549,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinetoram L,C43H69NO10,KWVYSEWJJXXTEZ-GDMNSMANSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}",760.5021,6.970665,3229,CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Emamectin benzoate,C49H75NO13,GCKZANITAMOIAR-XWVCPFKXSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}",886.5328,6.999389,3373,CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenpropimorph,C20H33NO,RYAUSSKQMZRMAI-ALOPSCKCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}",304.2642,4.613603,1283,CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spirodiclofen,C21H24O4Cl2,DTDSAWVUFPGDMX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}",411.1127,7.279784,4501,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinosad,C41H65NO10,SRJQTHAZUNRMPR-SFGMUSMWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,24,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}",732.4695,6.884336,2899,CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spirotetramat,C21H27NO5,CLSVJBIHYWPGQY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,25,"{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}",374.1972,6.637813,1978,CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinetoram J,C42H69NO10,GOENIMGKWNZVDA-RWGFPKGXSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,19,"{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}",748.4996,6.875065,2785,CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hydramethylnon,C25H24N4F6,IQVNEKKDSLOHHK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,48,"{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}",495.1986,6.67979,1646,CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aminocarb_1,C11H16N2O2,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",209.129,0.8035756,742,CN=C(Oc1ccc(c(c1)C)N(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aminocarb_2,C11H16N2O2,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",209.129,1.13997,1198,CN=C(Oc1ccc(c(c1)C)N(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propamocarb_1,C9H20N2O2,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",189.1603,0.7535679,687,CCCOC(=NCCCN(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propamocarb_2,C9H20N2O2,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",189.1603,1.081971,1108,CCCOC(=NCCCN(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_1,C11H15N3O2,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",222.1239,0.7730471,711,CN=C(Oc1cccc(c1)N=CN(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_2,C11H15N3O2,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",222.1239,1.13043,1161,CN=C(Oc1cccc(c1)N=CN(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mexacarbate,C12H18N2O2,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}",223.1443,1.682191,1328,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monceren,C19H21N2OCl,OGYFATSSENRIKG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",329.1426,7.14553,3999,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Desmedipham,C16H16N2O4,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}",301.1192,6.430396,2271,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,Centroid
+[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Phenmedipham,C16H16N2O4,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}",301.1185,6.570995,2458,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,Centroid
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/metadata.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/metadata.json	Mon Jun 30 13:04:10 2025 +0000
@@ -0,0 +1,6574 @@
+[
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C4H10NO3PS",
+    "inchi": "",
+    "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Acephate",
+    "num_peaks": "16",
+    "precursormz": "184.0194",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.232997",
+    "scannumber": "1161",
+    "smiles": "COP(=O)(N=C(O)C)SC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H11NO2",
+    "inchi": "",
+    "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Carbaryl",
+    "num_peaks": "1",
+    "peak_comments": {
+      "145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"
+    },
+    "precursormz": "202.0863",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.259445",
+    "scannumber": "2257",
+    "smiles": "CN=C(Oc1cccc2c1cccc2)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H16NO5P",
+    "inchi": "",
+    "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dicrotophos",
+    "num_peaks": "5",
+    "peak_comments": {
+      "112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True",
+      "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True",
+      "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True",
+      "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"
+    },
+    "precursormz": "238.0844",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.025499",
+    "scannumber": "1516",
+    "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C5H12NO3PS2",
+    "inchi": "",
+    "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dimethoate",
+    "num_peaks": "8",
+    "peak_comments": {
+      "88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True",
+      "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True",
+      "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS",
+      "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True",
+      "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True",
+      "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True",
+      "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2",
+      "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"
+    },
+    "precursormz": "230.0072",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.866696",
+    "scannumber": "1865",
+    "smiles": "CN=C(CSP(=S)(OC)OC)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C21H22NO4Cl",
+    "inchi": "",
+    "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dimethomorph",
+    "num_peaks": "22",
+    "peak_comments": {
+      "114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True",
+      "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO",
+      "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3",
+      "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3",
+      "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O",
+      "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO",
+      "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False",
+      "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO",
+      "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True",
+      "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False",
+      "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True",
+      "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2",
+      "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True",
+      "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False",
+      "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True",
+      "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
+    },
+    "precursormz": "388.1316",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.060486",
+    "scannumber": "3852",
+    "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C2H8NO2PS",
+    "inchi": "",
+    "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Methamidophos",
+    "num_peaks": "4",
+    "peak_comments": {
+      "109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True",
+      "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
+    },
+    "precursormz": "142.0089",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.153307",
+    "scannumber": "1009",
+    "smiles": "COP(=O)(SC)N",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C7H13O6P",
+    "inchi": "",
+    "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mevinphos",
+    "num_peaks": "4",
+    "peak_comments": {
+      "99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True",
+      "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True",
+      "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True",
+      "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"
+    },
+    "precursormz": "225.0525",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.876307",
+    "scannumber": "1924",
+    "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C5H12NO4PS",
+    "inchi": "",
+    "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Omethoate",
+    "num_peaks": "5",
+    "peak_comments": {
+      "104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True",
+      "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True",
+      "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P",
+      "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True",
+      "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+    },
+    "precursormz": "214.0303",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.33423",
+    "scannumber": "1246",
+    "smiles": "CN=C(CSP(=O)(OC)OC)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H20O6P2S3",
+    "inchi": "",
+    "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Temephos",
+    "num_peaks": "44",
+    "peak_comments": {
+      "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True",
+      "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True",
+      "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P",
+      "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS",
+      "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7",
+      "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2",
+      "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True",
+      "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2",
+      "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS",
+      "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S",
+      "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True",
+      "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS",
+      "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True",
+      "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True",
+      "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S",
+      "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True",
+      "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True",
+      "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS",
+      "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5",
+      "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2",
+      "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3",
+      "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3",
+      "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS",
+      "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS",
+      "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS",
+      "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2",
+      "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS",
+      "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3",
+      "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True",
+      "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True",
+      "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
+    },
+    "precursormz": "466.9978",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.736881",
+    "scannumber": "5447",
+    "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C4H8O4Cl3P",
+    "inchi": "",
+    "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Trichlorfon",
+    "num_peaks": "4",
+    "peak_comments": {
+      "97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True",
+      "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P",
+      "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
+    },
+    "precursormz": "256.9308",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.242985",
+    "scannumber": "1625",
+    "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H18NO4PS2",
+    "inchi": "",
+    "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Vamidothion",
+    "num_peaks": "3",
+    "peak_comments": {
+      "118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True",
+      "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True",
+      "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"
+    },
+    "precursormz": "288.0491",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.914602",
+    "scannumber": "2002",
+    "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C7H14N2O4S",
+    "inchi": "",
+    "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Aldicarb sulfone",
+    "num_peaks": "9",
+    "peak_comments": {
+      "86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True",
+      "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS",
+      "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS",
+      "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True",
+      "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True",
+      "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+    },
+    "precursormz": "223.075",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.483623",
+    "scannumber": "1209",
+    "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H30N2O5S",
+    "inchi": "",
+    "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Benfuracarb",
+    "num_peaks": "22",
+    "peak_comments": {
+      "90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True",
+      "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS",
+      "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True",
+      "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O",
+      "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True",
+      "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True",
+      "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS",
+      "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True",
+      "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True",
+      "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O",
+      "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S",
+      "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS",
+      "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True",
+      "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2",
+      "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False",
+      "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S",
+      "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS",
+      "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S",
+      "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS",
+      "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+    },
+    "precursormz": "411.1956",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.163228",
+    "scannumber": "4766",
+    "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C7H14N2O4S",
+    "inchi": "",
+    "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Butoxycarboxim",
+    "num_peaks": "9",
+    "peak_comments": {
+      "86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True",
+      "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS",
+      "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS",
+      "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True",
+      "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True",
+      "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"
+    },
+    "precursormz": "223.075",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.483623",
+    "scannumber": "1209",
+    "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H26N2O5S",
+    "inchi": "",
+    "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Furathiocarb",
+    "num_peaks": "49",
+    "peak_comments": {
+      "87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S",
+      "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS",
+      "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S",
+      "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True",
+      "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11",
+      "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True",
+      "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True",
+      "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O",
+      "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8",
+      "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9",
+      "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O",
+      "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False",
+      "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True",
+      "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS",
+      "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True",
+      "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True",
+      "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False",
+      "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True",
+      "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True",
+      "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS",
+      "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S",
+      "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O",
+      "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True",
+      "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False",
+      "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True",
+      "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True",
+      "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS",
+      "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S",
+      "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True",
+      "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S",
+      "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS",
+      "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2",
+      "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False",
+      "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True",
+      "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False",
+      "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True",
+      "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S",
+      "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS",
+      "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S",
+      "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS",
+      "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+    },
+    "precursormz": "383.1642",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.19165",
+    "scannumber": "4928",
+    "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H11N3OS",
+    "inchi": "",
+    "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Methabenzthiazuron",
+    "num_peaks": "8",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True",
+      "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True",
+      "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True",
+      "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"
+    },
+    "precursormz": "222.0702",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.711947",
+    "scannumber": "3333",
+    "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H16N4OS",
+    "inchi": "",
+    "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Tebuthiuron",
+    "num_peaks": "9",
+    "peak_comments": {
+      "88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True",
+      "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True",
+      "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True",
+      "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True",
+      "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True",
+      "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True",
+      "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True",
+      "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"
+    },
+    "precursormz": "229.1121",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.241355",
+    "scannumber": "1984",
+    "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H8N4OS",
+    "inchi": "",
+    "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Thidiazuron",
+    "num_peaks": "7",
+    "peak_comments": {
+      "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True",
+      "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"
+    },
+    "precursormz": "221.0497",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.909884",
+    "scannumber": "2185",
+    "smiles": "OC(=Nc1ccccc1)Nc1cnns1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15NO2S",
+    "inchi": "",
+    "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ethiofencarb",
+    "num_peaks": "6",
+    "peak_comments": {
+      "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True",
+      "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N",
+      "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+    },
+    "precursormz": "226.09",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.074083",
+    "scannumber": "2307",
+    "smiles": "CCSCc1ccccc1OC(=NC)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15NO2S",
+    "inchi": "",
+    "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Methiocarb",
+    "num_peaks": "4",
+    "peak_comments": {
+      "121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True",
+      "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False",
+      "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True",
+      "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"
+    },
+    "precursormz": "226.0899",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.352629",
+    "scannumber": "2724",
+    "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H15NO3",
+    "inchi": "",
+    "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Carbofuran",
+    "num_peaks": "10",
+    "peak_comments": {
+      "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True",
+      "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True",
+      "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True",
+      "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True",
+      "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"
+    },
+    "precursormz": "222.1128",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.14677",
+    "scannumber": "1753",
+    "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H15N2O2Cl",
+    "inchi": "",
+    "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Chloroxuron",
+    "num_peaks": "34",
+    "peak_comments": {
+      "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N",
+      "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N",
+      "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True",
+      "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True",
+      "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2",
+      "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O",
+      "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO",
+      "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO",
+      "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl",
+      "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N",
+      "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N",
+      "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl",
+      "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True",
+      "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl",
+      "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True",
+      "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False",
+      "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN",
+      "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO",
+      "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False",
+      "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True",
+      "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False",
+      "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"
+    },
+    "precursormz": "291.09",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.824893",
+    "scannumber": "4866",
+    "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H13N2OCl",
+    "inchi": "",
+    "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Chlortoluron",
+    "num_peaks": "14",
+    "peak_comments": {
+      "89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True",
+      "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False",
+      "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True",
+      "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False",
+      "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True",
+      "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2",
+      "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"
+    },
+    "precursormz": "213.0795",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.193264",
+    "scannumber": "2586",
+    "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H22N2O",
+    "inchi": "",
+    "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cycluron",
+    "num_peaks": "4",
+    "peak_comments": {
+      "89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True",
+      "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
+    },
+    "precursormz": "199.1809",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.00998",
+    "scannumber": "2273",
+    "smiles": "CN(C(=NC1CCCCCCC1)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H21NO4",
+    "inchi": "",
+    "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Diethofencarb",
+    "num_peaks": "7",
+    "peak_comments": {
+      "152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True",
+      "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True",
+      "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True",
+      "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True",
+      "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True",
+      "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True",
+      "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"
+    },
+    "precursormz": "268.1547",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.124817",
+    "scannumber": "3582",
+    "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H9N2O2ClF2",
+    "inchi": "",
+    "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Diflubenzuron",
+    "num_peaks": "3",
+    "peak_comments": {
+      "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O",
+      "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True",
+      "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"
+    },
+    "precursormz": "311.0396",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.959446",
+    "scannumber": "5619",
+    "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H10N2OCl2",
+    "inchi": "",
+    "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Diuron",
+    "num_peaks": "8",
+    "peak_comments": {
+      "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True",
+      "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False",
+      "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2",
+      "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True",
+      "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2",
+      "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+    },
+    "precursormz": "233.0248",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.711479",
+    "scannumber": "3192",
+    "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H13NO4",
+    "inchi": "",
+    "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dioxacarb",
+    "num_peaks": "6",
+    "peak_comments": {
+      "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True",
+      "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True",
+      "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"
+    },
+    "precursormz": "224.092",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.808769",
+    "scannumber": "1320",
+    "smiles": "CN=C(Oc1ccccc1C1OCCO1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H13NO4",
+    "inchi": "",
+    "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Bendiocarb",
+    "num_peaks": "4",
+    "peak_comments": {
+      "109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True",
+      "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True",
+      "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"
+    },
+    "precursormz": "224.092",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.036841",
+    "scannumber": "1667",
+    "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H17NO2",
+    "inchi": "",
+    "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenobucarb",
+    "num_peaks": "5",
+    "peak_comments": {
+      "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True",
+      "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True",
+      "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"
+    },
+    "precursormz": "208.1339",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.279047",
+    "scannumber": "2735",
+    "smiles": "CCC(c1ccccc1OC(=NC)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C21H11N2O3ClF6",
+    "inchi": "",
+    "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Flufenoxuron",
+    "num_peaks": "9",
+    "peak_comments": {
+      "140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True",
+      "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O",
+      "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True",
+      "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"
+    },
+    "precursormz": "489.044",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.258582",
+    "scannumber": "7794",
+    "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H11N2OF3",
+    "inchi": "",
+    "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fluometuron",
+    "num_peaks": "14",
+    "peak_comments": {
+      "133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3",
+      "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True",
+      "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2",
+      "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True",
+      "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True",
+      "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O",
+      "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True",
+      "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2",
+      "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO",
+      "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True",
+      "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
+    },
+    "precursormz": "233.0903",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.295248",
+    "scannumber": "1879",
+    "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H10N3OCl",
+    "inchi": "",
+    "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Forchlorfenuron",
+    "num_peaks": "6",
+    "peak_comments": {
+      "93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True",
+      "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True",
+      "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O",
+      "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True",
+      "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
+    },
+    "precursormz": "248.0593",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.068144",
+    "scannumber": "3521",
+    "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H15NO4",
+    "inchi": "",
+    "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "3-Hydroxycarbofuran",
+    "num_peaks": "7",
+    "peak_comments": {
+      "135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True",
+      "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True",
+      "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True",
+      "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4",
+      "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True",
+      "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"
+    },
+    "precursormz": "238.1075",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.534817",
+    "scannumber": "1109",
+    "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C22H17N3O7ClF3",
+    "inchi": "",
+    "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Indoxacarb",
+    "num_peaks": "38",
+    "peak_comments": {
+      "104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N",
+      "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N",
+      "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO",
+      "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2",
+      "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N",
+      "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True",
+      "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN",
+      "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O",
+      "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True",
+      "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False",
+      "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl",
+      "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True",
+      "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False",
+      "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True",
+      "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3",
+      "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True",
+      "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True",
+      "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O",
+      "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True",
+      "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True",
+      "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True",
+      "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2",
+      "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True",
+      "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6",
+      "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True",
+      "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True",
+      "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False",
+      "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False",
+      "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True",
+      "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True",
+      "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5",
+      "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O",
+      "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True",
+      "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O",
+      "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"
+    },
+    "precursormz": "528.0795",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.23968",
+    "scannumber": "7519",
+    "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H28N2O3",
+    "inchi": "",
+    "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Iprovalicarb",
+    "num_peaks": "9",
+    "peak_comments": {
+      "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True",
+      "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True",
+      "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True",
+      "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True",
+      "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True",
+      "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3",
+      "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True",
+      "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"
+    },
+    "precursormz": "321.218",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.291288",
+    "scannumber": "3798",
+    "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H18N2O",
+    "inchi": "",
+    "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Isoproturon",
+    "num_peaks": "27",
+    "peak_comments": {
+      "91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True",
+      "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False",
+      "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True",
+      "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True",
+      "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N",
+      "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O",
+      "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9",
+      "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True",
+      "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2",
+      "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True",
+      "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O",
+      "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2",
+      "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True",
+      "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "207.1494",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.953308",
+    "scannumber": "2221",
+    "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H10N2O2Cl2",
+    "inchi": "",
+    "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Linuron",
+    "num_peaks": "17",
+    "peak_comments": {
+      "123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True",
+      "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False",
+      "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True",
+      "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False",
+      "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2",
+      "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO",
+      "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2",
+      "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True",
+      "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False",
+      "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True",
+      "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O",
+      "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True",
+      "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True",
+      "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"
+    },
+    "precursormz": "249.0202",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.428301",
+    "scannumber": "3991",
+    "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H11N2O2Br",
+    "inchi": "",
+    "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Metobromuron",
+    "num_peaks": "15",
+    "peak_comments": {
+      "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True",
+      "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False",
+      "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO",
+      "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2",
+      "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2",
+      "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br",
+      "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True",
+      "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True",
+      "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN",
+      "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"
+    },
+    "precursormz": "259.0081",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.555997",
+    "scannumber": "2948",
+    "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H11N2O2Cl",
+    "inchi": "",
+    "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Monolinuron",
+    "num_peaks": "16",
+    "peak_comments": {
+      "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True",
+      "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2",
+      "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True",
+      "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False",
+      "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2",
+      "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN",
+      "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2",
+      "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True",
+      "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"
+    },
+    "precursormz": "215.0587",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.086284",
+    "scannumber": "2345",
+    "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H19NO4",
+    "inchi": "",
+    "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenoxycarb",
+    "num_peaks": "4",
+    "peak_comments": {
+      "88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True",
+      "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True",
+      "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True",
+      "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"
+    },
+    "precursormz": "302.1392",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.007411",
+    "scannumber": "6056",
+    "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H12N2O",
+    "inchi": "",
+    "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenuron",
+    "num_peaks": "8",
+    "peak_comments": {
+      "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+    },
+    "precursormz": "165.1026",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.603287",
+    "scannumber": "1173",
+    "smiles": "CN(C(=Nc1ccccc1)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15NO2",
+    "inchi": "",
+    "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Isoprocarb",
+    "num_peaks": "4",
+    "peak_comments": {
+      "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True",
+      "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True",
+      "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"
+    },
+    "precursormz": "194.1181",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.552796",
+    "scannumber": "2001",
+    "smiles": "CN=C(Oc1ccccc1C(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H18N3O4Cl",
+    "inchi": "",
+    "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pyraclostrobin",
+    "num_peaks": "11",
+    "peak_comments": {
+      "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True",
+      "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False",
+      "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True",
+      "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True",
+      "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True",
+      "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True",
+      "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3",
+      "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"
+    },
+    "precursormz": "388.107",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.421628",
+    "scannumber": "8910",
+    "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H20N2O",
+    "inchi": "",
+    "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Siduron_1",
+    "num_peaks": "8",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True",
+      "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "233.1652",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.922128",
+    "scannumber": "3358",
+    "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H20N2O",
+    "inchi": "",
+    "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Siduron_2",
+    "num_peaks": "8",
+    "peak_comments": {
+      "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True",
+      "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "233.1654",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.048454",
+    "scannumber": "3451",
+    "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H16NOClS",
+    "inchi": "",
+    "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Thiobencarb",
+    "num_peaks": "3",
+    "peak_comments": {
+      "89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+    },
+    "precursormz": "258.0717",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.094566",
+    "scannumber": "6489",
+    "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H10N2O3ClF3",
+    "inchi": "",
+    "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Triflumuron",
+    "num_peaks": "7",
+    "peak_comments": {
+      "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO",
+      "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True",
+      "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO",
+      "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True",
+      "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"
+    },
+    "precursormz": "359.0412",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.978649",
+    "scannumber": "5946",
+    "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H13NO2",
+    "inchi": "",
+    "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Propham",
+    "num_peaks": "13",
+    "peak_comments": {
+      "91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO",
+      "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO",
+      "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2",
+      "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2",
+      "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+    },
+    "precursormz": "180.1022",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.134321",
+    "scannumber": "3629",
+    "smiles": "CC(OC(=Nc1ccccc1)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15NO3",
+    "inchi": "",
+    "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Propoxur",
+    "num_peaks": "6",
+    "peak_comments": {
+      "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True",
+      "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True",
+      "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True",
+      "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True",
+      "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"
+    },
+    "precursormz": "210.1129",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.894733",
+    "scannumber": "1562",
+    "smiles": "CN=C(Oc1ccccc1OC(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H16N2OCl2",
+    "inchi": "",
+    "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Neburon",
+    "num_peaks": "12",
+    "peak_comments": {
+      "114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO",
+      "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True",
+      "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False",
+      "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False",
+      "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2",
+      "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True",
+      "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True",
+      "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2",
+      "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+    },
+    "precursormz": "275.0721",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.834164",
+    "scannumber": "4942",
+    "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H18N4O2",
+    "inchi": "",
+    "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pirimicarb",
+    "num_peaks": "16",
+    "peak_comments": {
+      "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True",
+      "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True",
+      "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True",
+      "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O",
+      "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O",
+      "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True",
+      "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True",
+      "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True",
+      "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True",
+      "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O",
+      "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O",
+      "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
+    },
+    "precursormz": "239.1508",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.886323",
+    "scannumber": "1410",
+    "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H17NO2",
+    "inchi": "",
+    "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Promecarb",
+    "num_peaks": "3",
+    "peak_comments": {
+      "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True",
+      "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True",
+      "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"
+    },
+    "precursormz": "208.1339",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.65392",
+    "scannumber": "3089",
+    "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H17N5S",
+    "inchi": "",
+    "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ametryn",
+    "num_peaks": "15",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True",
+      "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True",
+      "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True",
+      "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True",
+      "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True",
+      "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True",
+      "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True",
+      "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"
+    },
+    "precursormz": "228.1282",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.38309",
+    "scannumber": "2984",
+    "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C22H17N3O5",
+    "inchi": "",
+    "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Azoxystrobin",
+    "num_peaks": "46",
+    "peak_comments": {
+      "120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True",
+      "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2",
+      "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3",
+      "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO",
+      "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO",
+      "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2",
+      "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2",
+      "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2",
+      "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False",
+      "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2",
+      "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO",
+      "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True",
+      "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True",
+      "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True",
+      "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True",
+      "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O",
+      "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True",
+      "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True",
+      "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True",
+      "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True",
+      "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O",
+      "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2",
+      "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True",
+      "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O",
+      "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2",
+      "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2",
+      "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2",
+      "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2",
+      "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3",
+      "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2",
+      "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False",
+      "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2",
+      "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3",
+      "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True",
+      "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3",
+      "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False",
+      "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True",
+      "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
+    },
+    "precursormz": "404.1249",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.9269",
+    "scannumber": "7002",
+    "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H23NO3",
+    "inchi": "",
+    "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Benalaxyl",
+    "num_peaks": "8",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True",
+      "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True",
+      "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False",
+      "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True",
+      "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N",
+      "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+    },
+    "precursormz": "326.1756",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.079875",
+    "scannumber": "7850",
+    "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H12N2OCl2",
+    "inchi": "",
+    "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Boscalid",
+    "num_peaks": "27",
+    "peak_comments": {
+      "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO",
+      "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True",
+      "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True",
+      "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO",
+      "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO",
+      "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N",
+      "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N",
+      "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True",
+      "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN",
+      "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2",
+      "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True",
+      "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN",
+      "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True",
+      "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2",
+      "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True",
+      "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O",
+      "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+    },
+    "precursormz": "343.0408",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.811709",
+    "scannumber": "6328",
+    "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H16N2O3",
+    "inchi": "",
+    "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Carbetamide",
+    "num_peaks": "12",
+    "peak_comments": {
+      "85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2",
+      "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True",
+      "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True",
+      "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3",
+      "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True",
+      "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3",
+      "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"
+    },
+    "precursormz": "237.1238",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.923062",
+    "scannumber": "2756",
+    "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H14N3O3Cl2F3",
+    "inchi": "",
+    "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Carfentrazone ethyl",
+    "num_peaks": "75",
+    "peak_comments": {
+      "87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True",
+      "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True",
+      "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True",
+      "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2",
+      "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3",
+      "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2",
+      "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN",
+      "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3",
+      "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2",
+      "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True",
+      "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True",
+      "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True",
+      "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2",
+      "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3",
+      "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3",
+      "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True",
+      "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True",
+      "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3",
+      "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3",
+      "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O",
+      "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2",
+      "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False",
+      "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True",
+      "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False",
+      "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2",
+      "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2",
+      "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2",
+      "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O",
+      "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3",
+      "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False",
+      "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True",
+      "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2",
+      "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3",
+      "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3",
+      "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2",
+      "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O",
+      "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True",
+      "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False",
+      "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True",
+      "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False",
+      "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2",
+      "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO",
+      "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3",
+      "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3",
+      "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O",
+      "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3",
+      "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True",
+      "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O",
+      "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2",
+      "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O",
+      "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3",
+      "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N",
+      "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2",
+      "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True",
+      "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False",
+      "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True",
+      "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2",
+      "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO",
+      "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O",
+      "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True",
+      "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True",
+      "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2",
+      "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True",
+      "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN",
+      "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2",
+      "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True",
+      "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True",
+      "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True",
+      "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True",
+      "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False",
+      "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3",
+      "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True",
+      "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO",
+      "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True",
+      "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"
+    },
+    "precursormz": "412.045",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.898515",
+    "scannumber": "6914",
+    "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H14N5O2BrCl2",
+    "inchi": "",
+    "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Chlorantraniliprole",
+    "num_peaks": "4",
+    "peak_comments": {
+      "283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True",
+      "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True",
+      "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True",
+      "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"
+    },
+    "precursormz": "481.9785",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.589343",
+    "scannumber": "5260",
+    "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H8N4Cl2",
+    "inchi": "",
+    "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Clofentezine",
+    "num_peaks": "5",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N",
+      "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True",
+      "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True",
+      "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+    },
+    "precursormz": "303.0207",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.397017",
+    "scannumber": "9818",
+    "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H15N3",
+    "inchi": "",
+    "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyprodinil",
+    "num_peaks": "68",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True",
+      "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True",
+      "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True",
+      "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True",
+      "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False",
+      "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True",
+      "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True",
+      "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N",
+      "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False",
+      "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False",
+      "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True",
+      "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True",
+      "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True",
+      "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N",
+      "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True",
+      "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True",
+      "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N",
+      "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True",
+      "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N",
+      "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True",
+      "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N",
+      "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True",
+      "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False",
+      "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True",
+      "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False",
+      "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True",
+      "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9",
+      "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True",
+      "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False",
+      "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N",
+      "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True",
+      "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True",
+      "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True",
+      "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False",
+      "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N",
+      "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True",
+      "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True",
+      "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True",
+      "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2",
+      "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True",
+      "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True",
+      "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2",
+      "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2",
+      "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True",
+      "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3",
+      "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1346",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.669806",
+    "scannumber": "5584",
+    "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C6H10N6",
+    "inchi": "",
+    "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyromazine_1",
+    "num_peaks": "9",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True",
+      "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True",
+      "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True",
+      "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True",
+      "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True",
+      "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True",
+      "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True",
+      "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True",
+      "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+    },
+    "precursormz": "167.1043",
+    "precursortype": "[M+H]+",
+    "retentiontime": "0.7250975",
+    "scannumber": "614",
+    "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C6H10N6",
+    "inchi": "",
+    "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyromazine_2",
+    "num_peaks": "12",
+    "peak_comments": {
+      "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True",
+      "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True",
+      "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True",
+      "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True",
+      "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True",
+      "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True",
+      "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True",
+      "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True",
+      "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"
+    },
+    "precursormz": "167.1043",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.057777",
+    "scannumber": "946",
+    "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H22N2O3",
+    "inchi": "",
+    "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dimoxystrobin",
+    "num_peaks": "25",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N",
+      "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True",
+      "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N",
+      "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True",
+      "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True",
+      "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True",
+      "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True",
+      "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10",
+      "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N",
+      "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13",
+      "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N",
+      "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N",
+      "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O",
+      "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
+    },
+    "precursormz": "327.1716",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.042906",
+    "scannumber": "7508",
+    "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H22N2O",
+    "inchi": "",
+    "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenazaquin",
+    "num_peaks": "14",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True",
+      "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True",
+      "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True",
+      "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True",
+      "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True",
+      "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True",
+      "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True",
+      "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True",
+      "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True",
+      "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False",
+      "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True",
+      "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"
+    },
+    "precursormz": "307.1813",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.977267",
+    "scannumber": "11226",
+    "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H17NO2Cl2",
+    "inchi": "",
+    "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenhexamid",
+    "num_peaks": "6",
+    "peak_comments": {
+      "95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2",
+      "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True",
+      "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True",
+      "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False",
+      "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True",
+      "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"
+    },
+    "precursormz": "302.0717",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.679342",
+    "scannumber": "5614",
+    "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C24H27N3O4",
+    "inchi": "",
+    "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenpyroximate",
+    "num_peaks": "90",
+    "peak_comments": {
+      "91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N",
+      "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N",
+      "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N",
+      "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False",
+      "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True",
+      "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False",
+      "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N",
+      "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O",
+      "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True",
+      "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True",
+      "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True",
+      "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True",
+      "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True",
+      "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2",
+      "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True",
+      "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True",
+      "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True",
+      "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N",
+      "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N",
+      "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2",
+      "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N",
+      "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True",
+      "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True",
+      "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True",
+      "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True",
+      "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2",
+      "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N",
+      "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N",
+      "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2",
+      "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N",
+      "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True",
+      "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2",
+      "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N",
+      "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False",
+      "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True",
+      "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2",
+      "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True",
+      "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2",
+      "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O",
+      "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2",
+      "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3",
+      "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2",
+      "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True",
+      "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2",
+      "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False",
+      "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2",
+      "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True",
+      "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2",
+      "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True",
+      "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True",
+      "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2",
+      "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True",
+      "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3",
+      "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True",
+      "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False",
+      "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3",
+      "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True",
+      "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True",
+      "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True",
+      "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3",
+      "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True",
+      "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True",
+      "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False",
+      "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True",
+      "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O",
+      "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True",
+      "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True",
+      "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True",
+      "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True",
+      "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True",
+      "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True",
+      "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
+    },
+    "precursormz": "422.2081",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.825895",
+    "scannumber": "10879",
+    "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H6N3OF3",
+    "inchi": "",
+    "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Flonicamid",
+    "num_peaks": "22",
+    "peak_comments": {
+      "98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN",
+      "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2",
+      "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO",
+      "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True",
+      "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2",
+      "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True",
+      "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO",
+      "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True",
+      "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True",
+      "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O",
+      "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True",
+      "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True",
+      "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO",
+      "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO",
+      "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True",
+      "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True",
+      "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True",
+      "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"
+    },
+    "precursormz": "230.054",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.603478",
+    "scannumber": "1609",
+    "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C21H16N4O5ClF",
+    "inchi": "",
+    "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fluoxastrobin",
+    "num_peaks": "85",
+    "peak_comments": {
+      "90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N",
+      "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True",
+      "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N",
+      "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO",
+      "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2",
+      "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False",
+      "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN",
+      "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True",
+      "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2",
+      "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True",
+      "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3",
+      "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True",
+      "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN",
+      "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2",
+      "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False",
+      "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True",
+      "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True",
+      "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2",
+      "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3",
+      "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True",
+      "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2",
+      "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O",
+      "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2",
+      "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True",
+      "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O",
+      "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True",
+      "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2",
+      "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2",
+      "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3",
+      "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN",
+      "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O",
+      "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True",
+      "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False",
+      "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2",
+      "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O",
+      "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True",
+      "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False",
+      "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True",
+      "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO",
+      "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN",
+      "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True",
+      "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True",
+      "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True",
+      "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O",
+      "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN",
+      "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2",
+      "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True",
+      "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True",
+      "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2",
+      "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO",
+      "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False",
+      "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True",
+      "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO",
+      "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2",
+      "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True",
+      "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True",
+      "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O",
+      "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3",
+      "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O",
+      "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True",
+      "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2",
+      "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True",
+      "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4",
+      "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN",
+      "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True",
+      "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False",
+      "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True",
+      "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True",
+      "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2",
+      "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True",
+      "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO",
+      "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True",
+      "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True",
+      "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True",
+      "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True",
+      "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"
+    },
+    "precursormz": "459.0882",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.061409",
+    "scannumber": "7721",
+    "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H16NO2F3",
+    "inchi": "",
+    "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Flutolanil",
+    "num_peaks": "12",
+    "peak_comments": {
+      "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO",
+      "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True",
+      "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N",
+      "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O",
+      "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True",
+      "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO",
+      "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2",
+      "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2",
+      "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "324.1214",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.193638",
+    "scannumber": "3979",
+    "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H19NO4",
+    "inchi": "",
+    "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Furalaxyl",
+    "num_peaks": "1",
+    "peak_comments": {
+      "95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
+    },
+    "precursormz": "302.1392",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.193638",
+    "scannumber": "3970",
+    "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H14N2OCl2",
+    "inchi": "",
+    "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Imazalil",
+    "num_peaks": "17",
+    "peak_comments": {
+      "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6",
+      "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2",
+      "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9",
+      "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl",
+      "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True",
+      "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl",
+      "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True",
+      "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True",
+      "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"
+    },
+    "precursormz": "297.0566",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.913752",
+    "scannumber": "2732",
+    "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H10N5O2Cl",
+    "inchi": "",
+    "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Imidacloprid",
+    "num_peaks": "36",
+    "peak_comments": {
+      "99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O",
+      "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True",
+      "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True",
+      "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False",
+      "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True",
+      "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3",
+      "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True",
+      "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False",
+      "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True",
+      "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True",
+      "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3",
+      "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True",
+      "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3",
+      "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True",
+      "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True",
+      "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4",
+      "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True",
+      "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True",
+      "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4",
+      "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True",
+      "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True",
+      "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True",
+      "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True",
+      "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True",
+      "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True",
+      "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O",
+      "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True",
+      "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"
+    },
+    "precursormz": "256.0602",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.079668",
+    "scannumber": "2109",
+    "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C23H22NO4Cl",
+    "inchi": "",
+    "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mandipropamid",
+    "num_peaks": "5",
+    "peak_comments": {
+      "204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True",
+      "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True",
+      "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True",
+      "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"
+    },
+    "precursormz": "412.1314",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.964275",
+    "scannumber": "7168",
+    "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H13N3",
+    "inchi": "",
+    "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mepanipyrim",
+    "num_peaks": "102",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True",
+      "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False",
+      "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True",
+      "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True",
+      "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True",
+      "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False",
+      "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True",
+      "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True",
+      "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False",
+      "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True",
+      "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False",
+      "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False",
+      "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True",
+      "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True",
+      "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True",
+      "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N",
+      "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True",
+      "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True",
+      "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N",
+      "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True",
+      "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7",
+      "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N",
+      "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N",
+      "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N",
+      "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True",
+      "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N",
+      "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True",
+      "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9",
+      "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N",
+      "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True",
+      "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False",
+      "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N",
+      "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True",
+      "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False",
+      "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True",
+      "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N",
+      "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True",
+      "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False",
+      "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N",
+      "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True",
+      "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N",
+      "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N",
+      "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2",
+      "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N",
+      "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2",
+      "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False",
+      "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N",
+      "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True",
+      "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True",
+      "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False",
+      "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N",
+      "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2",
+      "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True",
+      "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True",
+      "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True",
+      "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True",
+      "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2",
+      "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2",
+      "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True",
+      "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3",
+      "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"
+    },
+    "precursormz": "224.1185",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.936112",
+    "scannumber": "7089",
+    "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C7H14N4O3",
+    "inchi": "",
+    "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Dinotefuran",
+    "num_peaks": "13",
+    "peak_comments": {
+      "100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True",
+      "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True",
+      "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True",
+      "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True",
+      "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"
+    },
+    "precursormz": "203.1141",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.502809",
+    "scannumber": "1471",
+    "smiles": "CN=C(NN(=O)=O)NCC1COCC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C24H16N4O2F6",
+    "inchi": "",
+    "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Metaflumizone",
+    "num_peaks": "33",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True",
+      "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True",
+      "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True",
+      "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True",
+      "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True",
+      "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True",
+      "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True",
+      "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False",
+      "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True",
+      "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N",
+      "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4",
+      "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2",
+      "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True",
+      "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO",
+      "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True",
+      "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3",
+      "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO",
+      "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO",
+      "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O",
+      "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2",
+      "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2",
+      "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True",
+      "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True",
+      "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O",
+      "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True",
+      "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True",
+      "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"
+    },
+    "precursormz": "507.1251",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.19479",
+    "scannumber": "8648",
+    "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H21NO4",
+    "inchi": "",
+    "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Metalaxyl",
+    "num_peaks": "24",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True",
+      "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False",
+      "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True",
+      "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False",
+      "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N",
+      "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N",
+      "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N",
+      "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N",
+      "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False",
+      "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True",
+      "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True",
+      "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True",
+      "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N",
+      "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N",
+      "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N",
+      "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True",
+      "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True",
+      "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "280.1547",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.550616",
+    "scannumber": "3592",
+    "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H17N4Cl",
+    "inchi": "",
+    "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Myclobutanil",
+    "num_peaks": "18",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8",
+      "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl",
+      "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N",
+      "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl",
+      "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True",
+      "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl",
+      "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9",
+      "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True",
+      "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True",
+      "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl",
+      "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
+    },
+    "precursormz": "289.1221",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.259462",
+    "scannumber": "4181",
+    "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H18N2O4",
+    "inchi": "",
+    "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Oxadixyl",
+    "num_peaks": "7",
+    "peak_comments": {
+      "102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N",
+      "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True",
+      "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True",
+      "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True",
+      "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"
+    },
+    "precursormz": "279.1344",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.402048",
+    "scannumber": "3029",
+    "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H16N3O2Cl3",
+    "inchi": "",
+    "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Prochloraz",
+    "num_peaks": "3",
+    "peak_comments": {
+      "265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True",
+      "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True",
+      "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"
+    },
+    "precursormz": "376.0388",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.089308",
+    "scannumber": "7968",
+    "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Prometon_1",
+    "num_peaks": "16",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3",
+      "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True",
+      "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1667",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.185351",
+    "scannumber": "2214",
+    "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Prometon_2",
+    "num_peaks": "22",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3",
+      "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True",
+      "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4",
+      "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True",
+      "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True",
+      "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True",
+      "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1663",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.288845",
+    "scannumber": "2376",
+    "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H11N5O",
+    "inchi": "",
+    "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pymetrozine",
+    "num_peaks": "2",
+    "peak_comments": {
+      "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO",
+      "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+    },
+    "precursormz": "218.1044",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.373368",
+    "scannumber": "1328",
+    "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H15NO2",
+    "inchi": "",
+    "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pyracarbolid",
+    "num_peaks": "8",
+    "peak_comments": {
+      "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True",
+      "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True",
+      "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True",
+      "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O",
+      "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+    },
+    "precursormz": "218.1182",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.72542",
+    "scannumber": "3243",
+    "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H13N3",
+    "inchi": "",
+    "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pyrimethanil",
+    "num_peaks": "43",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True",
+      "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N",
+      "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False",
+      "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7",
+      "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N",
+      "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N",
+      "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N",
+      "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True",
+      "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N",
+      "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N",
+      "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False",
+      "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N",
+      "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False",
+      "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N",
+      "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True",
+      "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N",
+      "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False",
+      "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True",
+      "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2",
+      "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2",
+      "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2",
+      "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True",
+      "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3",
+      "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"
+    },
+    "precursormz": "200.1186",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.598423",
+    "scannumber": "3684",
+    "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H19NO3",
+    "inchi": "",
+    "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pyriproxyfen",
+    "num_peaks": "21",
+    "peak_comments": {
+      "91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True",
+      "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O",
+      "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True",
+      "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False",
+      "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9",
+      "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9",
+      "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O",
+      "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O",
+      "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True",
+      "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O",
+      "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"
+    },
+    "precursormz": "322.1441",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.483148",
+    "scannumber": "10159",
+    "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H19NO2",
+    "inchi": "",
+    "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mepronil",
+    "num_peaks": "8",
+    "peak_comments": {
+      "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True",
+      "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True",
+      "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True",
+      "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O",
+      "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "270.1492",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.63015",
+    "scannumber": "5448",
+    "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H35NO2",
+    "inchi": "",
+    "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spiroxamine_2",
+    "num_peaks": "4",
+    "peak_comments": {
+      "100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True",
+      "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True",
+      "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True",
+      "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+    },
+    "precursormz": "298.2747",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.628222",
+    "scannumber": "3190",
+    "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H24N3OCl",
+    "inchi": "",
+    "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Tebufenpyrad",
+    "num_peaks": "17",
+    "peak_comments": {
+      "90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True",
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11",
+      "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True",
+      "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True",
+      "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False",
+      "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True",
+      "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False",
+      "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True",
+      "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13",
+      "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True",
+      "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True",
+      "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True",
+      "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True",
+      "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"
+    },
+    "precursormz": "334.1692",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.223254",
+    "scannumber": "8797",
+    "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Terbumeton_1",
+    "num_peaks": "16",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1667",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.185351",
+    "scannumber": "2214",
+    "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Terbumeton_2",
+    "num_peaks": "22",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True",
+      "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True",
+      "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True",
+      "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True",
+      "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1663",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.288845",
+    "scannumber": "2376",
+    "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H16N3O2Cl",
+    "inchi": "",
+    "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Triadimefon",
+    "num_peaks": "34",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True",
+      "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False",
+      "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl",
+      "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O",
+      "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O",
+      "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True",
+      "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True",
+      "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O",
+      "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2",
+      "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O",
+      "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O",
+      "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl",
+      "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True",
+      "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl",
+      "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True",
+      "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2",
+      "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True",
+      "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O",
+      "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O",
+      "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO",
+      "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2",
+      "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O",
+      "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2",
+      "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False",
+      "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
+    },
+    "precursormz": "294.101",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.495691",
+    "scannumber": "4753",
+    "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H19N2O4F3",
+    "inchi": "",
+    "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Trifloxystrobin",
+    "num_peaks": "20",
+    "peak_comments": {
+      "89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9",
+      "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True",
+      "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False",
+      "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True",
+      "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O",
+      "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N",
+      "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N",
+      "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True",
+      "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N",
+      "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True",
+      "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True",
+      "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True",
+      "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False",
+      "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O",
+      "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2",
+      "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True",
+      "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"
+    },
+    "precursormz": "409.1378",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.117416",
+    "scannumber": "8085",
+    "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H16Cl3NO2",
+    "inchi": "",
+    "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Zoxamide",
+    "num_peaks": "7",
+    "peak_comments": {
+      "122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True",
+      "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True",
+      "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True",
+      "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O",
+      "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"
+    },
+    "precursormz": "336.0327",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.042906",
+    "scannumber": "7511",
+    "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H8NOCl2F",
+    "inchi": "",
+    "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Quinoxyfen",
+    "num_peaks": "28",
+    "peak_comments": {
+      "113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True",
+      "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO",
+      "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN",
+      "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True",
+      "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO",
+      "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N",
+      "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO",
+      "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False",
+      "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN",
+      "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True",
+      "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF",
+      "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO",
+      "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True",
+      "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN",
+      "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True",
+      "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True",
+      "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN",
+      "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True",
+      "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"
+    },
+    "precursormz": "308.0046",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.693292",
+    "scannumber": "10658",
+    "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C23H22O6",
+    "inchi": "",
+    "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Rotenone",
+    "num_peaks": "118",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False",
+      "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True",
+      "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O",
+      "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True",
+      "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False",
+      "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True",
+      "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False",
+      "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True",
+      "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True",
+      "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False",
+      "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True",
+      "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False",
+      "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True",
+      "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O",
+      "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O",
+      "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True",
+      "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O",
+      "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True",
+      "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O",
+      "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False",
+      "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True",
+      "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True",
+      "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True",
+      "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True",
+      "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True",
+      "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True",
+      "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True",
+      "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False",
+      "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True",
+      "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True",
+      "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2",
+      "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True",
+      "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2",
+      "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False",
+      "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True",
+      "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True",
+      "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11",
+      "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True",
+      "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13",
+      "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True",
+      "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False",
+      "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True",
+      "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True",
+      "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True",
+      "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False",
+      "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True",
+      "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True",
+      "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False",
+      "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True",
+      "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True",
+      "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4",
+      "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True",
+      "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True",
+      "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True",
+      "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True",
+      "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True",
+      "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False",
+      "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True",
+      "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True",
+      "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False",
+      "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True",
+      "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False",
+      "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True",
+      "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4",
+      "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O",
+      "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True",
+      "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O",
+      "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True",
+      "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True",
+      "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True",
+      "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True",
+      "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True",
+      "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True",
+      "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O",
+      "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True",
+      "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False",
+      "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True",
+      "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True",
+      "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True",
+      "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True",
+      "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True",
+      "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True",
+      "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True",
+      "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True",
+      "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True",
+      "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False",
+      "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True",
+      "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True",
+      "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True",
+      "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4",
+      "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4",
+      "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True",
+      "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True",
+      "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True",
+      "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True",
+      "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True",
+      "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True",
+      "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"
+    },
+    "precursormz": "395.1498",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.674882",
+    "scannumber": "10564",
+    "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Secbumeton_1",
+    "num_peaks": "16",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1667",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.185351",
+    "scannumber": "2214",
+    "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5O",
+    "inchi": "",
+    "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Secbumeton_2",
+    "num_peaks": "22",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True",
+      "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4",
+      "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True",
+      "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True",
+      "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True",
+      "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True",
+      "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True",
+      "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True",
+      "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True",
+      "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True",
+      "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True",
+      "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True",
+      "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"
+    },
+    "precursormz": "226.1663",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.288845",
+    "scannumber": "2376",
+    "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H35NO2",
+    "inchi": "",
+    "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spiroxamine_1",
+    "num_peaks": "4",
+    "peak_comments": {
+      "100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True",
+      "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True",
+      "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True",
+      "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+    },
+    "precursormz": "298.2746",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.508498",
+    "scannumber": "3100",
+    "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H6N2OS2",
+    "inchi": "",
+    "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Acibenzolar-S-methyl",
+    "num_peaks": "19",
+    "peak_comments": {
+      "90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2",
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False",
+      "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True",
+      "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True",
+      "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True",
+      "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True",
+      "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S",
+      "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True",
+      "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2",
+      "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"
+    },
+    "precursormz": "210.9997",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.209623",
+    "scannumber": "6504",
+    "smiles": "CSC(=O)c1cccc2c1snn2",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H24N4O3S",
+    "inchi": "",
+    "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Bupirimate",
+    "num_peaks": "55",
+    "peak_comments": {
+      "86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True",
+      "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9",
+      "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2",
+      "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True",
+      "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO",
+      "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True",
+      "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO",
+      "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N",
+      "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True",
+      "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True",
+      "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True",
+      "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True",
+      "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True",
+      "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True",
+      "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O",
+      "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True",
+      "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True",
+      "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True",
+      "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True",
+      "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True",
+      "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True",
+      "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True",
+      "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True",
+      "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True",
+      "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True",
+      "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True",
+      "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True",
+      "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True",
+      "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True",
+      "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4",
+      "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True",
+      "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True",
+      "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True",
+      "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True",
+      "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True",
+      "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True",
+      "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True",
+      "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True",
+      "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4",
+      "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True",
+      "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O",
+      "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4",
+      "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"
+    },
+    "precursormz": "317.1649",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.076324",
+    "scannumber": "3267",
+    "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H23N3OS",
+    "inchi": "",
+    "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Buprofezin",
+    "num_peaks": "7",
+    "peak_comments": {
+      "86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True",
+      "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True",
+      "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS",
+      "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True",
+      "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True",
+      "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"
+    },
+    "precursormz": "306.1638",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.028851",
+    "scannumber": "5627",
+    "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H13NO2S",
+    "inchi": "",
+    "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Carboxin",
+    "num_peaks": "21",
+    "peak_comments": {
+      "86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True",
+      "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True",
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False",
+      "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True",
+      "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True",
+      "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True",
+      "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True",
+      "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True",
+      "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True",
+      "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True",
+      "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS",
+      "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S",
+      "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True",
+      "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True",
+      "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True",
+      "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"
+    },
+    "precursormz": "236.0745",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.514598",
+    "scannumber": "2650",
+    "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H26NO3ClS",
+    "inchi": "",
+    "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Clethodim_1",
+    "num_peaks": "93",
+    "peak_comments": {
+      "89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True",
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N",
+      "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9",
+      "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True",
+      "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11",
+      "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True",
+      "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O",
+      "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11",
+      "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True",
+      "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N",
+      "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True",
+      "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True",
+      "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N",
+      "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True",
+      "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True",
+      "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True",
+      "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9",
+      "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O",
+      "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO",
+      "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N",
+      "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O",
+      "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True",
+      "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N",
+      "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True",
+      "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True",
+      "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True",
+      "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True",
+      "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N",
+      "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O",
+      "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13",
+      "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO",
+      "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N",
+      "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O",
+      "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True",
+      "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO",
+      "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N",
+      "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True",
+      "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True",
+      "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO",
+      "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N",
+      "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O",
+      "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO",
+      "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N",
+      "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False",
+      "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O",
+      "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO",
+      "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True",
+      "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True",
+      "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO",
+      "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N",
+      "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True",
+      "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO",
+      "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N",
+      "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False",
+      "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O",
+      "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2",
+      "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO",
+      "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False",
+      "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True",
+      "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO",
+      "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True",
+      "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO",
+      "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False",
+      "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True",
+      "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO",
+      "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS",
+      "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True",
+      "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO",
+      "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2",
+      "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True",
+      "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS",
+      "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+    },
+    "precursormz": "360.1401",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.687163",
+    "scannumber": "4128",
+    "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H26NO3ClS",
+    "inchi": "",
+    "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Clethodim_2",
+    "num_peaks": "68",
+    "peak_comments": {
+      "89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True",
+      "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N",
+      "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9",
+      "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N",
+      "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True",
+      "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11",
+      "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True",
+      "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True",
+      "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N",
+      "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O",
+      "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11",
+      "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True",
+      "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N",
+      "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True",
+      "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True",
+      "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True",
+      "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True",
+      "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9",
+      "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O",
+      "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N",
+      "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O",
+      "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True",
+      "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N",
+      "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True",
+      "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True",
+      "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13",
+      "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO",
+      "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N",
+      "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O",
+      "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO",
+      "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N",
+      "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True",
+      "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True",
+      "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO",
+      "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO",
+      "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N",
+      "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False",
+      "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO",
+      "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O",
+      "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO",
+      "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True",
+      "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO",
+      "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True",
+      "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False",
+      "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O",
+      "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO",
+      "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False",
+      "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True",
+      "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO",
+      "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True",
+      "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO",
+      "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False",
+      "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False",
+      "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO",
+      "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False",
+      "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True",
+      "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO",
+      "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2",
+      "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True",
+      "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True",
+      "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS",
+      "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"
+    },
+    "precursormz": "360.1401",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.277172",
+    "scannumber": "7016",
+    "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C6H8N5O2ClS",
+    "inchi": "",
+    "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Clothianidin",
+    "num_peaks": "12",
+    "peak_comments": {
+      "113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True",
+      "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True",
+      "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True",
+      "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True",
+      "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS",
+      "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True",
+      "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS",
+      "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"
+    },
+    "precursormz": "250.0162",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.767634",
+    "scannumber": "1358",
+    "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H13N4O2ClS",
+    "inchi": "",
+    "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyazofamid",
+    "num_peaks": "14",
+    "peak_comments": {
+      "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True",
+      "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True",
+      "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True",
+      "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4",
+      "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4",
+      "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O",
+      "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4",
+      "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"
+    },
+    "precursormz": "325.0526",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.824718",
+    "scannumber": "4651",
+    "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H9N4OCl2F3S",
+    "inchi": "",
+    "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ethiprole",
+    "num_peaks": "11",
+    "peak_comments": {
+      "212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True",
+      "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True",
+      "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True",
+      "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True",
+      "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O",
+      "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS",
+      "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True",
+      "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O",
+      "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S",
+      "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"
+    },
+    "precursormz": "396.991",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.828761",
+    "scannumber": "2873",
+    "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H18O5S",
+    "inchi": "",
+    "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ethofumesate",
+    "num_peaks": "10",
+    "peak_comments": {
+      "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O",
+      "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True",
+      "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True",
+      "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False",
+      "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True",
+      "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True",
+      "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True",
+      "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True",
+      "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"
+    },
+    "precursormz": "287.0957",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.01901",
+    "scannumber": "3176",
+    "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H17N3OS",
+    "inchi": "",
+    "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenamidone",
+    "num_peaks": "23",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True",
+      "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True",
+      "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False",
+      "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True",
+      "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO",
+      "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2",
+      "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True",
+      "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3",
+      "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True",
+      "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True",
+      "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N",
+      "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N",
+      "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2",
+      "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2",
+      "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2",
+      "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True",
+      "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
+    },
+    "precursormz": "312.1172",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.626915",
+    "scannumber": "4022",
+    "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H4N4OCl2F6S",
+    "inchi": "",
+    "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fipronil",
+    "num_peaks": "44",
+    "peak_comments": {
+      "85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True",
+      "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True",
+      "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True",
+      "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True",
+      "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True",
+      "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False",
+      "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True",
+      "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False",
+      "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True",
+      "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True",
+      "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True",
+      "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O",
+      "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O",
+      "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S",
+      "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False",
+      "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True",
+      "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False",
+      "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S",
+      "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S",
+      "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True",
+      "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S",
+      "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS",
+      "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True",
+      "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O",
+      "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True",
+      "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True",
+      "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS",
+      "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS",
+      "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True",
+      "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True",
+      "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS",
+      "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS",
+      "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS",
+      "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S",
+      "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True",
+      "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True",
+      "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"
+    },
+    "precursormz": "436.9474",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.367518",
+    "scannumber": "3428",
+    "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H13N3O2F4S",
+    "inchi": "",
+    "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Flufenacet",
+    "num_peaks": "5",
+    "peak_comments": {
+      "124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN",
+      "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True",
+      "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True",
+      "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True",
+      "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"
+    },
+    "precursormz": "364.0744",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.476889",
+    "scannumber": "3663",
+    "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H21N2O2ClS",
+    "inchi": "",
+    "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Hexythiazox",
+    "num_peaks": "18",
+    "peak_comments": {
+      "115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True",
+      "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False",
+      "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N",
+      "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N",
+      "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O",
+      "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N",
+      "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N",
+      "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N",
+      "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2",
+      "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True",
+      "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O",
+      "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO",
+      "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True",
+      "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True",
+      "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True",
+      "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True",
+      "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"
+    },
+    "precursormz": "353.1096",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.46046",
+    "scannumber": "7986",
+    "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H14N2O2S",
+    "inchi": "",
+    "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mefenacet",
+    "num_peaks": "10",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9",
+      "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False",
+      "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N",
+      "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N",
+      "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True",
+      "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True",
+      "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
+    },
+    "precursormz": "299.0857",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.143147",
+    "scannumber": "6090",
+    "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H13NO7S",
+    "inchi": "",
+    "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mesotrione",
+    "num_peaks": "21",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N",
+      "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO",
+      "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True",
+      "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO",
+      "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2",
+      "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False",
+      "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True",
+      "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2",
+      "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True",
+      "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2",
+      "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S",
+      "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4",
+      "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N",
+      "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False",
+      "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False",
+      "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2",
+      "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True",
+      "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S",
+      "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S",
+      "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"
+    },
+    "precursormz": "340.0492",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.438974",
+    "scannumber": "1880",
+    "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H21N5OS",
+    "inchi": "",
+    "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Methoprotryne",
+    "num_peaks": "15",
+    "peak_comments": {
+      "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True",
+      "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True",
+      "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True",
+      "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True",
+      "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True",
+      "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True",
+      "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True",
+      "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True",
+      "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True",
+      "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True",
+      "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True",
+      "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True",
+      "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True",
+      "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True",
+      "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"
+    },
+    "precursormz": "272.1545",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.953537",
+    "scannumber": "2365",
+    "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H14N4OS",
+    "inchi": "",
+    "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Metribuzin",
+    "num_peaks": "62",
+    "peak_comments": {
+      "85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False",
+      "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True",
+      "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True",
+      "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2",
+      "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True",
+      "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True",
+      "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True",
+      "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True",
+      "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True",
+      "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True",
+      "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS",
+      "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True",
+      "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True",
+      "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True",
+      "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3",
+      "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True",
+      "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4",
+      "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3",
+      "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True",
+      "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True",
+      "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True",
+      "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True",
+      "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True",
+      "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S",
+      "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True",
+      "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S",
+      "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True",
+      "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S",
+      "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS",
+      "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S",
+      "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS",
+      "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True",
+      "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True",
+      "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True",
+      "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True",
+      "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True",
+      "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True",
+      "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"
+    },
+    "precursormz": "215.0965",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.458099",
+    "scannumber": "1932",
+    "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5S",
+    "inchi": "",
+    "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Prometryne",
+    "num_peaks": "15",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True",
+      "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3",
+      "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True",
+      "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4",
+      "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True",
+      "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True",
+      "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5",
+      "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True",
+      "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True",
+      "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"
+    },
+    "precursormz": "242.1439",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.990861",
+    "scannumber": "2407",
+    "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H25N2OClS",
+    "inchi": "",
+    "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Pyridaben",
+    "num_peaks": "3",
+    "peak_comments": {
+      "147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True",
+      "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True",
+      "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"
+    },
+    "precursormz": "365.1459",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.556859",
+    "scannumber": "8415",
+    "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H15N5S",
+    "inchi": "",
+    "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Simetryn",
+    "num_peaks": "12",
+    "peak_comments": {
+      "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True",
+      "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS",
+      "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True",
+      "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True",
+      "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True",
+      "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True",
+      "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True",
+      "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True",
+      "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True",
+      "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"
+    },
+    "precursormz": "214.1124",
+    "precursortype": "[M+H]+",
+    "retentiontime": "3.75983",
+    "scannumber": "1608",
+    "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H10N4O3Cl2F2S",
+    "inchi": "",
+    "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Sulfentrazone",
+    "num_peaks": "48",
+    "peak_comments": {
+      "92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True",
+      "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN",
+      "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN",
+      "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO",
+      "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2",
+      "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2",
+      "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N",
+      "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2",
+      "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4",
+      "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False",
+      "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3",
+      "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True",
+      "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3",
+      "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True",
+      "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO",
+      "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False",
+      "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO",
+      "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3",
+      "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3",
+      "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O",
+      "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2",
+      "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O",
+      "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True",
+      "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True",
+      "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N",
+      "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True",
+      "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O",
+      "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O",
+      "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3",
+      "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2",
+      "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3",
+      "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O",
+      "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2",
+      "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3",
+      "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True",
+      "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False",
+      "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True",
+      "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True",
+      "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True",
+      "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True",
+      "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False",
+      "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2",
+      "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True",
+      "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"
+    },
+    "precursormz": "386.99",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.825635",
+    "scannumber": "2110",
+    "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H19N5S",
+    "inchi": "",
+    "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Terbutryn",
+    "num_peaks": "15",
+    "peak_comments": {
+      "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4",
+      "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True",
+      "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True",
+      "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS",
+      "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5",
+      "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3",
+      "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True",
+      "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True",
+      "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True",
+      "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True",
+      "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5",
+      "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True",
+      "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True",
+      "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"
+    },
+    "precursormz": "242.1439",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.990861",
+    "scannumber": "2407",
+    "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H7N3S",
+    "inchi": "",
+    "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Thiabendazole",
+    "num_peaks": "7",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True",
+      "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True",
+      "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True",
+      "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True",
+      "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True",
+      "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"
+    },
+    "precursormz": "202.0437",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.44406",
+    "scannumber": "1232",
+    "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C10H9N4ClS",
+    "inchi": "",
+    "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Thiacloprid",
+    "num_peaks": "6",
+    "peak_comments": {
+      "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True",
+      "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False",
+      "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl",
+      "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"
+    },
+    "precursormz": "253.0315",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.159843",
+    "scannumber": "1685",
+    "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C8H10N5O3ClS",
+    "inchi": "",
+    "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Thiamethoxam",
+    "num_peaks": "10",
+    "peak_comments": {
+      "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True",
+      "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True",
+      "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S",
+      "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True",
+      "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True",
+      "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S",
+      "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"
+    },
+    "precursormz": "292.0273",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.35524",
+    "scannumber": "1108",
+    "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H7N3S",
+    "inchi": "",
+    "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Tricyclazole",
+    "num_peaks": "10",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N",
+      "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True",
+      "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2",
+      "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True",
+      "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3",
+      "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True",
+      "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S",
+      "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True",
+      "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"
+    },
+    "precursormz": "190.0439",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.514598",
+    "scannumber": "2638",
+    "smiles": "Cc1cccc2c1n1cnnc1s2",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H12N2OCl2",
+    "inchi": "",
+    "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenarimol",
+    "num_peaks": "60",
+    "peak_comments": {
+      "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2",
+      "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN",
+      "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True",
+      "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2",
+      "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2",
+      "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True",
+      "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9",
+      "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10",
+      "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True",
+      "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True",
+      "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9",
+      "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True",
+      "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False",
+      "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True",
+      "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N",
+      "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O",
+      "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN",
+      "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N",
+      "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O",
+      "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True",
+      "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True",
+      "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True",
+      "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2",
+      "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO",
+      "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True",
+      "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True",
+      "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True",
+      "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True",
+      "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True",
+      "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True",
+      "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True",
+      "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True",
+      "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO",
+      "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False",
+      "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True",
+      "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True",
+      "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True",
+      "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False",
+      "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True",
+      "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True",
+      "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True",
+      "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True",
+      "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"
+    },
+    "precursormz": "331.0412",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.876775",
+    "scannumber": "2801",
+    "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H17N4Cl",
+    "inchi": "",
+    "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenbuconazole",
+    "num_peaks": "9",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True",
+      "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True",
+      "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+    },
+    "precursormz": "337.1223",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.045859",
+    "scannumber": "3202",
+    "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H8N5OCl2F",
+    "inchi": "",
+    "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fluquinconazole",
+    "num_peaks": "22",
+    "peak_comments": {
+      "108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True",
+      "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True",
+      "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO",
+      "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2",
+      "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True",
+      "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O",
+      "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2",
+      "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO",
+      "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN",
+      "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False",
+      "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True",
+      "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True",
+      "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True",
+      "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True",
+      "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True",
+      "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"
+    },
+    "precursormz": "376.0173",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.093534",
+    "scannumber": "3422",
+    "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H13N3OF2",
+    "inchi": "",
+    "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Flutriafol",
+    "num_peaks": "11",
+    "peak_comments": {
+      "109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True",
+      "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO",
+      "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True",
+      "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True",
+      "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9",
+      "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False",
+      "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True",
+      "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"
+    },
+    "precursormz": "302.1111",
+    "precursortype": "[M+H]+",
+    "retentiontime": "5.240544",
+    "scannumber": "1408",
+    "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H8N2O",
+    "inchi": "",
+    "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fuberidazole",
+    "num_peaks": "15",
+    "peak_comments": {
+      "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False",
+      "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True",
+      "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True",
+      "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True",
+      "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False",
+      "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True",
+      "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True",
+      "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True",
+      "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True",
+      "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False",
+      "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True",
+      "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "185.0715",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.456748",
+    "scannumber": "1202",
+    "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H18N3OCl",
+    "inchi": "",
+    "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyproconazole_1",
+    "num_peaks": "4",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+    },
+    "precursormz": "292.122",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.138374",
+    "scannumber": "1619",
+    "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H18N3OCl",
+    "inchi": "",
+    "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Cyproconazole_2",
+    "num_peaks": "4",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+    },
+    "precursormz": "292.1225",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.36811",
+    "scannumber": "1786",
+    "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H19N3OCl2",
+    "inchi": "",
+    "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Diclobutrazol",
+    "num_peaks": "11",
+    "peak_comments": {
+      "122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O",
+      "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True",
+      "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O",
+      "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O",
+      "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+    },
+    "precursormz": "328.0983",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.830443",
+    "scannumber": "2657",
+    "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H17N3O3Cl2",
+    "inchi": "",
+    "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Difenoconazole",
+    "num_peaks": "13",
+    "peak_comments": {
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2",
+      "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO",
+      "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9",
+      "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O",
+      "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl",
+      "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO",
+      "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N",
+      "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2",
+      "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True",
+      "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"
+    },
+    "precursormz": "406.0727",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.351549",
+    "scannumber": "4342",
+    "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H17N3OCl2",
+    "inchi": "",
+    "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Diniconazole",
+    "num_peaks": "52",
+    "peak_comments": {
+      "87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True",
+      "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True",
+      "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9",
+      "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11",
+      "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O",
+      "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True",
+      "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9",
+      "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO",
+      "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N",
+      "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13",
+      "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True",
+      "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O",
+      "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2",
+      "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True",
+      "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl",
+      "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO",
+      "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N",
+      "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3",
+      "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True",
+      "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True",
+      "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True",
+      "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2",
+      "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl",
+      "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO",
+      "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O",
+      "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO",
+      "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2",
+      "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2",
+      "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True",
+      "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O",
+      "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO",
+      "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True",
+      "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False",
+      "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3",
+      "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True",
+      "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True",
+      "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True",
+      "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3",
+      "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True",
+      "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"
+    },
+    "precursormz": "326.0832",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.999194",
+    "scannumber": "3119",
+    "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H13N3OClF",
+    "inchi": "",
+    "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Epoxiconazole",
+    "num_peaks": "12",
+    "peak_comments": {
+      "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5",
+      "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO",
+      "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O",
+      "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True",
+      "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True",
+      "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
+    },
+    "precursormz": "330.0806",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.999194",
+    "scannumber": "3124",
+    "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H15N3O2Cl2",
+    "inchi": "",
+    "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Etaconazole",
+    "num_peaks": "10",
+    "peak_comments": {
+      "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True",
+      "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True",
+      "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True",
+      "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True",
+      "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+    },
+    "precursormz": "328.0626",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.802904",
+    "scannumber": "2581",
+    "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H19N3O",
+    "inchi": "",
+    "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ethirimol",
+    "num_peaks": "32",
+    "peak_comments": {
+      "93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True",
+      "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True",
+      "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True",
+      "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True",
+      "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True",
+      "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True",
+      "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False",
+      "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True",
+      "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True",
+      "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True",
+      "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True",
+      "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True",
+      "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True",
+      "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True",
+      "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True",
+      "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True",
+      "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True",
+      "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True",
+      "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True",
+      "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True",
+      "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True",
+      "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True",
+      "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True",
+      "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True",
+      "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True",
+      "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"
+    },
+    "precursormz": "210.1608",
+    "precursortype": "[M+H]+",
+    "retentiontime": "2.246086",
+    "scannumber": "1043",
+    "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C14H17N3OCl2",
+    "inchi": "",
+    "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Hexaconazole",
+    "num_peaks": "16",
+    "peak_comments": {
+      "115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl",
+      "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO",
+      "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2",
+      "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True",
+      "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl",
+      "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO",
+      "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True",
+      "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True",
+      "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True",
+      "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True",
+      "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"
+    },
+    "precursormz": "314.0833",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.793731",
+    "scannumber": "2543",
+    "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C18H24N3OCl",
+    "inchi": "",
+    "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Ipconazole",
+    "num_peaks": "18",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True",
+      "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True",
+      "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True",
+      "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False",
+      "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True",
+      "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True",
+      "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True",
+      "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True",
+      "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True",
+      "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True",
+      "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"
+    },
+    "precursormz": "334.1694",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.112235",
+    "scannumber": "3476",
+    "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H22N3OCl",
+    "inchi": "",
+    "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Metconazole",
+    "num_peaks": "13",
+    "peak_comments": {
+      "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True",
+      "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False",
+      "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True",
+      "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9",
+      "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True",
+      "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True",
+      "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True",
+      "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True",
+      "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"
+    },
+    "precursormz": "320.1538",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.017605",
+    "scannumber": "3161",
+    "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H12N2OClF",
+    "inchi": "",
+    "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Nuarimol",
+    "num_peaks": "59",
+    "peak_comments": {
+      "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO",
+      "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True",
+      "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2",
+      "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N",
+      "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO",
+      "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True",
+      "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True",
+      "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2",
+      "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN",
+      "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO",
+      "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True",
+      "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True",
+      "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2",
+      "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2",
+      "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True",
+      "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True",
+      "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True",
+      "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9",
+      "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True",
+      "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True",
+      "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True",
+      "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True",
+      "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N",
+      "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O",
+      "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True",
+      "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True",
+      "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True",
+      "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True",
+      "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True",
+      "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True",
+      "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True",
+      "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True",
+      "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True",
+      "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO",
+      "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True",
+      "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True",
+      "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO",
+      "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False",
+      "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True",
+      "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True",
+      "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False",
+      "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True",
+      "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True",
+      "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True",
+      "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True",
+      "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True",
+      "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"
+    },
+    "precursormz": "315.0705",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.452959",
+    "scannumber": "1883",
+    "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H20N3OCl",
+    "inchi": "",
+    "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Paclobutrazol",
+    "num_peaks": "22",
+    "peak_comments": {
+      "87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True",
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6",
+      "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7",
+      "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True",
+      "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True",
+      "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO",
+      "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True",
+      "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
+    },
+    "precursormz": "294.1362",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.358851",
+    "scannumber": "1764",
+    "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H15N3Cl2",
+    "inchi": "",
+    "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Penconazole",
+    "num_peaks": "5",
+    "peak_comments": {
+      "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6",
+      "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"
+    },
+    "precursormz": "284.0724",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.747501",
+    "scannumber": "2459",
+    "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H17N3O2Cl2",
+    "inchi": "",
+    "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Propiconazole",
+    "num_peaks": "5",
+    "peak_comments": {
+      "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl",
+      "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True",
+      "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True",
+      "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"
+    },
+    "precursormz": "342.0777",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.999194",
+    "scannumber": "3131",
+    "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H22N3OCl",
+    "inchi": "",
+    "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Tebuconazole",
+    "num_peaks": "15",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True",
+      "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9",
+      "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O",
+      "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl",
+      "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True",
+      "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2",
+      "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12",
+      "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True",
+      "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True",
+      "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
+    },
+    "precursormz": "308.1532",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.933391",
+    "scannumber": "2993",
+    "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C13H11N3OCl2F4",
+    "inchi": "",
+    "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Tetraconazole",
+    "num_peaks": "6",
+    "peak_comments": {
+      "115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl",
+      "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3",
+      "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True",
+      "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F",
+      "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"
+    },
+    "precursormz": "372.0302",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.434036",
+    "scannumber": "1845",
+    "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C15H15N3OClF3",
+    "inchi": "",
+    "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Triflumizole",
+    "num_peaks": "2",
+    "peak_comments": {
+      "278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True",
+      "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"
+    },
+    "precursormz": "346.094",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.821252",
+    "scannumber": "2640",
+    "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C17H20N3OCl",
+    "inchi": "",
+    "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Triticonazole",
+    "num_peaks": "59",
+    "peak_comments": {
+      "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O",
+      "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True",
+      "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2",
+      "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True",
+      "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O",
+      "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True",
+      "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True",
+      "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True",
+      "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True",
+      "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False",
+      "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True",
+      "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False",
+      "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO",
+      "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True",
+      "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO",
+      "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9",
+      "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O",
+      "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True",
+      "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True",
+      "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9",
+      "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2",
+      "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N",
+      "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11",
+      "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O",
+      "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True",
+      "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True",
+      "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9",
+      "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11",
+      "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O",
+      "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True",
+      "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True",
+      "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True",
+      "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True",
+      "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True",
+      "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"
+    },
+    "precursormz": "318.1369",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.793731",
+    "scannumber": "2549",
+    "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C43H69NO10",
+    "inchi": "",
+    "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spinetoram L",
+    "num_peaks": "21",
+    "peak_comments": {
+      "85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True",
+      "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True",
+      "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True",
+      "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True",
+      "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True",
+      "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True",
+      "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True",
+      "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True",
+      "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True",
+      "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True",
+      "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N",
+      "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True",
+      "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True",
+      "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True",
+      "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True",
+      "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True",
+      "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True",
+      "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True",
+      "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True",
+      "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"
+    },
+    "precursormz": "760.5021",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.970665",
+    "scannumber": "3229",
+    "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C49H75NO13",
+    "inchi": "",
+    "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Emamectin benzoate",
+    "num_peaks": "11",
+    "peak_comments": {
+      "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True",
+      "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO",
+      "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N",
+      "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True",
+      "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True",
+      "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11",
+      "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True",
+      "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO",
+      "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO",
+      "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "886.5328",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.999389",
+    "scannumber": "3373",
+    "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C20H33NO",
+    "inchi": "",
+    "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Fenpropimorph",
+    "num_peaks": "14",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True",
+      "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True",
+      "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True",
+      "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9",
+      "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11",
+      "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True",
+      "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True",
+      "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True",
+      "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True",
+      "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False",
+      "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13",
+      "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True",
+      "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True",
+      "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"
+    },
+    "precursormz": "304.2642",
+    "precursortype": "[M+H]+",
+    "retentiontime": "4.613603",
+    "scannumber": "1283",
+    "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C21H24O4Cl2",
+    "inchi": "",
+    "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spirodiclofen",
+    "num_peaks": "3",
+    "peak_comments": {
+      "313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True",
+      "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"
+    },
+    "precursormz": "411.1127",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.279784",
+    "scannumber": "4501",
+    "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C41H65NO10",
+    "inchi": "",
+    "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spinosad",
+    "num_peaks": "24",
+    "peak_comments": {
+      "85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True",
+      "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True",
+      "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True",
+      "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True",
+      "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True",
+      "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True",
+      "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True",
+      "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True",
+      "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True",
+      "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True",
+      "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True",
+      "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True",
+      "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True",
+      "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True",
+      "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11",
+      "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True",
+      "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True",
+      "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13",
+      "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True",
+      "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True",
+      "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2",
+      "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True",
+      "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"
+    },
+    "precursormz": "732.4695",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.884336",
+    "scannumber": "2899",
+    "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C21H27NO5",
+    "inchi": "",
+    "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spirotetramat",
+    "num_peaks": "25",
+    "peak_comments": {
+      "117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True",
+      "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True",
+      "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True",
+      "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True",
+      "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True",
+      "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True",
+      "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True",
+      "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11",
+      "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13",
+      "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True",
+      "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13",
+      "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True",
+      "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O",
+      "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15",
+      "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True",
+      "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17",
+      "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15",
+      "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True",
+      "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O",
+      "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True",
+      "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2",
+      "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True",
+      "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"
+    },
+    "precursormz": "374.1972",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.637813",
+    "scannumber": "1978",
+    "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C42H69NO10",
+    "inchi": "",
+    "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Spinetoram J",
+    "num_peaks": "19",
+    "peak_comments": {
+      "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True",
+      "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True",
+      "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True",
+      "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True",
+      "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True",
+      "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True",
+      "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True",
+      "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True",
+      "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N",
+      "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True",
+      "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True",
+      "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True",
+      "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True",
+      "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True",
+      "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True",
+      "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True",
+      "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True",
+      "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True",
+      "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"
+    },
+    "precursormz": "748.4996",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.875065",
+    "scannumber": "2785",
+    "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C25H24N4F6",
+    "inchi": "",
+    "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Hydramethylnon",
+    "num_peaks": "48",
+    "peak_comments": {
+      "86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N",
+      "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2",
+      "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6",
+      "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2",
+      "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2",
+      "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3",
+      "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2",
+      "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3",
+      "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True",
+      "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True",
+      "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True",
+      "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3",
+      "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2",
+      "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3",
+      "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N",
+      "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True",
+      "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True",
+      "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N",
+      "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True",
+      "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2",
+      "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3",
+      "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True",
+      "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2",
+      "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True",
+      "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True",
+      "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4",
+      "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True",
+      "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True",
+      "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True",
+      "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2",
+      "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2",
+      "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True",
+      "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3",
+      "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4",
+      "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2",
+      "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True",
+      "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N",
+      "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True",
+      "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True",
+      "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N",
+      "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
+    },
+    "precursormz": "495.1986",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.67979",
+    "scannumber": "1646",
+    "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H16N2O2",
+    "inchi": "",
+    "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Aminocarb_1",
+    "num_peaks": "5",
+    "peak_comments": {
+      "120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False",
+      "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO",
+      "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True",
+      "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False",
+      "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+    },
+    "precursormz": "209.129",
+    "precursortype": "[M+H]+",
+    "retentiontime": "0.8035756",
+    "scannumber": "742",
+    "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H16N2O2",
+    "inchi": "",
+    "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Aminocarb_2",
+    "num_peaks": "5",
+    "peak_comments": {
+      "120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False",
+      "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO",
+      "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True",
+      "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False",
+      "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"
+    },
+    "precursormz": "209.129",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.13997",
+    "scannumber": "1198",
+    "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H20N2O2",
+    "inchi": "",
+    "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Propamocarb_1",
+    "num_peaks": "2",
+    "peak_comments": {
+      "86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True",
+      "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "189.1603",
+    "precursortype": "[M+H]+",
+    "retentiontime": "0.7535679",
+    "scannumber": "687",
+    "smiles": "CCCOC(=NCCCN(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C9H20N2O2",
+    "inchi": "",
+    "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Propamocarb_2",
+    "num_peaks": "2",
+    "peak_comments": {
+      "86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True",
+      "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+    },
+    "precursormz": "189.1603",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.081971",
+    "scannumber": "1108",
+    "smiles": "CCCOC(=NCCCN(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15N3O2",
+    "inchi": "",
+    "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Formetanate_1",
+    "num_peaks": "13",
+    "peak_comments": {
+      "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True",
+      "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True",
+      "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O",
+      "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O",
+      "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True",
+      "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "222.1239",
+    "precursortype": "[M+H]+",
+    "retentiontime": "0.7730471",
+    "scannumber": "711",
+    "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C11H15N3O2",
+    "inchi": "",
+    "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Formetanate_2",
+    "num_peaks": "15",
+    "peak_comments": {
+      "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7",
+      "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True",
+      "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True",
+      "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2",
+      "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7",
+      "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9",
+      "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O",
+      "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True",
+      "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O",
+      "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True",
+      "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True",
+      "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2",
+      "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O",
+      "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"
+    },
+    "precursormz": "222.1239",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.13043",
+    "scannumber": "1161",
+    "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C12H18N2O2",
+    "inchi": "",
+    "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Mexacarbate",
+    "num_peaks": "5",
+    "peak_comments": {
+      "134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False",
+      "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO",
+      "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True",
+      "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False",
+      "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"
+    },
+    "precursormz": "223.1443",
+    "precursortype": "[M+H]+",
+    "retentiontime": "1.682191",
+    "scannumber": "1328",
+    "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C19H21N2OCl",
+    "inchi": "",
+    "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Monceren",
+    "num_peaks": "5",
+    "peak_comments": {
+      "89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True",
+      "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True",
+      "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True",
+      "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"
+    },
+    "precursormz": "329.1426",
+    "precursortype": "[M+H]+",
+    "retentiontime": "7.14553",
+    "scannumber": "3999",
+    "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H16N2O4",
+    "inchi": "",
+    "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Desmedipham",
+    "num_peaks": "3",
+    "peak_comments": {
+      "136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True",
+      "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True",
+      "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"
+    },
+    "precursormz": "301.1192",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.430396",
+    "scannumber": "2271",
+    "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O",
+    "spectrumtype": "Centroid"
+  },
+  {
+    "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",
+    "collisionenergy": "",
+    "comment": "",
+    "formula": "C16H16N2O4",
+    "inchi": "",
+    "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N",
+    "instrument": "LC Orbitrap Fusion Tribrid MS",
+    "instrumenttype": "LC-ESI-Orbitrap",
+    "ionization": "ESI+",
+    "ionmode": "Positive",
+    "license": "CC BY-NC",
+    "name": "Phenmedipham",
+    "num_peaks": "2",
+    "peak_comments": {
+      "136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True",
+      "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"
+    },
+    "precursormz": "301.1185",
+    "precursortype": "[M+H]+",
+    "retentiontime": "6.570995",
+    "scannumber": "2458",
+    "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O",
+    "spectrumtype": "Centroid"
+  }
+]
\ No newline at end of file
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/metadata.tsv
--- a/test-data/convert/metadata.tsv	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/convert/metadata.tsv	Mon Jun 30 13:04:10 2025 +0000
@@ -1,171 +1,171 @@
-scannumber	license	adduct	precursor_mz	peak_comments	spectrumtype	instrument	smiles	formula	authors	num_peaks	ionmode	compound_name	instrument_type	retention_time	ionization	inchikey
-1161	CC BY-NC	[M+H]+	184.0194		Centroid	LC Orbitrap Fusion Tribrid MS	COP(=O)(N=C(O)C)SC	C4H10NO3PS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Acephate	LC-ESI-Orbitrap	1.232997	ESI+	YASYVMFAVPKPKE-SECBINFHSA-N
-2257	CC BY-NC	[M+H]+	202.0863	{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc2c1cccc2)O	C12H11NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	1	positive	Carbaryl	LC-ESI-Orbitrap	5.259445	ESI+	CVXBEEMKQHEXEN-UHFFFAOYSA-N
-1516	CC BY-NC	[M+H]+	238.0844	{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COP(=O)(OC(=CC(=O)N(C)C)C)OC	C8H16NO5P	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Dicrotophos	LC-ESI-Orbitrap	2.025499	ESI+	VEENJGZXVHKXNB-UHFFFAOYSA-N
-1865	CC BY-NC	[M+H]+	230.0072	{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(CSP(=S)(OC)OC)O	C5H12NO3PS2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Dimethoate	LC-ESI-Orbitrap	2.866696	ESI+	MCWXGJITAZMZEV-UHFFFAOYSA-N
-3852	CC BY-NC	[M+H]+	388.1316	{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl	C21H22NO4Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Dimethomorph	LC-ESI-Orbitrap	7.060486	ESI+	QNBTYORWCCMPQP-UHFFFAOYSA-N
-1009	CC BY-NC	[M+H]+	142.0089	{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COP(=O)(SC)N	C2H8NO2PS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Methamidophos	LC-ESI-Orbitrap	1.153307	ESI+	NNKVPIKMPCQWCG-ZCFIWIBFSA-N
-1924	CC BY-NC	[M+H]+	225.0525	{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=O)C=C(OP(=O)(OC)OC)C	C7H13O6P	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Mevinphos	LC-ESI-Orbitrap	2.876307	ESI+	GEPDYQSQVLXLEU-UHFFFAOYSA-N
-1246	CC BY-NC	[M+H]+	214.0303	{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(CSP(=O)(OC)OC)O	C5H12NO4PS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Omethoate	LC-ESI-Orbitrap	1.33423	ESI+	PZXOQEXFMJCDPG-UHFFFAOYSA-N
-5447	CC BY-NC	[M+H]+	466.9978	{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}	Centroid	LC Orbitrap Fusion Tribrid MS	COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC	C16H20O6P2S3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	44	positive	Temephos	LC-ESI-Orbitrap	7.736881	ESI+	WWJZWCUNLNYYAU-UHFFFAOYSA-N
-1625	CC BY-NC	[M+H]+	256.9308	{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	C4H8O4Cl3P	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Trichlorfon	LC-ESI-Orbitrap	2.242985	ESI+	NFACJZMKEDPNKN-VKHMYHEASA-N
-2002	CC BY-NC	[M+H]+	288.0491	{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(C(SCCSP(=O)(OC)OC)C)O	C8H18NO4PS2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Vamidothion	LC-ESI-Orbitrap	2.914602	ESI+	LESVOLZBIFDZGS-ZETCQYMHSA-N
-1209	CC BY-NC	[M+H]+	223.075	{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(ON=CC(S(=O)(=O)C)(C)C)O	C7H14N2O4S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Aldicarb sulfone	LC-ESI-Orbitrap	1.483623	ESI+	YRRKLBAKDXSTNC-UHFFFAOYSA-N
-4766	CC BY-NC	[M+H]+	411.1956	{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C	C20H30N2O5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Benfuracarb	LC-ESI-Orbitrap	7.163228	ESI+	FYZBOYWSHKHDMT-UHFFFAOYSA-N
-1209	CC BY-NC	[M+H]+	223.075	{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(ON=C(C(S(=O)(=O)C)C)C)O	C7H14N2O4S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Butoxycarboxim	LC-ESI-Orbitrap	1.483623	ESI+	CTJBHIROCMPUKL-HOITVRGQSA-N
-4928	CC BY-NC	[M+H]+	383.1642	{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C	C18H26N2O5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	49	positive	Furathiocarb	LC-ESI-Orbitrap	7.19165	ESI+	HAWJXYBZNNRMNO-UHFFFAOYSA-N
-3333	CC BY-NC	[M+H]+	222.0702	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(N(c1nc2c(s1)cccc2)C)O	C10H11N3OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Methabenzthiazuron	LC-ESI-Orbitrap	6.711947	ESI+	RRVIAQKBTUQODI-UHFFFAOYSA-N
-1984	CC BY-NC	[M+H]+	229.1121	{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(N(c1nnc(s1)C(C)(C)C)C)O	C9H16N4OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Tebuthiuron	LC-ESI-Orbitrap	4.241355	ESI+	HBPDKDSFLXWOAE-UHFFFAOYSA-N
-2185	CC BY-NC	[M+H]+	221.0497	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccccc1)Nc1cnns1	C9H8N4OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Thidiazuron	LC-ESI-Orbitrap	4.909884	ESI+	HFCYZXMHUIHAQI-UHFFFAOYSA-N
-2307	CC BY-NC	[M+H]+	226.09	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCSCc1ccccc1OC(=NC)O	C11H15NO2S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Ethiofencarb	LC-ESI-Orbitrap	5.074083	ESI+	HEZNVIYQEUHLNI-UHFFFAOYSA-N
-2724	CC BY-NC	[M+H]+	226.0899	{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cc(C)c(c(c1)C)SC)O	C11H15NO2S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Methiocarb	LC-ESI-Orbitrap	6.352629	ESI+	YFBPRJGDJKVWAH-UHFFFAOYSA-N
-1753	CC BY-NC	[M+H]+	222.1128	{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc2c1OC(C2)(C)C)O	C12H15NO3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Carbofuran	LC-ESI-Orbitrap	4.14677	ESI+	DUEPRVBVGDRKAG-UHFFFAOYSA-N
-4866	CC BY-NC	[M+H]+	291.09	{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	C15H15N2O2Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	34	positive	Chloroxuron	LC-ESI-Orbitrap	6.824893	ESI+	IVUXTESCPZUGJC-UHFFFAOYSA-N
-2586	CC BY-NC	[M+H]+	213.0795	{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccc(c(c1)Cl)C)N(C)C	C10H13N2OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	14	positive	Chlortoluron	LC-ESI-Orbitrap	5.193264	ESI+	JXCGFZXSOMJFOA-UHFFFAOYSA-N
-2273	CC BY-NC	[M+H]+	199.1809	{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN(C(=NC1CCCCCCC1)O)C	C11H22N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Cycluron	LC-ESI-Orbitrap	5.00998	ESI+	DQZCVNGCTZLGAQ-UHFFFAOYSA-N
-3582	CC BY-NC	[M+H]+	268.1547	{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOc1cc(ccc1OCC)N=C(OC(C)C)O	C14H21NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Diethofencarb	LC-ESI-Orbitrap	6.124817	ESI+	LNJNFVJKDJYTEU-UHFFFAOYSA-N
-5619	CC BY-NC	[M+H]+	311.0396	{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O	C14H9N2O2ClF2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Diflubenzuron	LC-ESI-Orbitrap	6.959446	ESI+	QQQYTWIFVNKMRW-UHFFFAOYSA-N
-3192	CC BY-NC	[M+H]+	233.0248	{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C	C9H10N2OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Diuron	LC-ESI-Orbitrap	5.711479	ESI+	XMTQQYYKAHVGBJ-UHFFFAOYSA-N
-1320	CC BY-NC	[M+H]+	224.092	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1ccccc1C1OCCO1)O	C11H13NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Dioxacarb	LC-ESI-Orbitrap	2.808769	ESI+	SDKQRNRRDYRQKY-UHFFFAOYSA-N
-1667	CC BY-NC	[M+H]+	224.092	{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc2c1OC(O2)(C)C)O	C11H13NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Bendiocarb	LC-ESI-Orbitrap	4.036841	ESI+	XEGGRYVFLWGFHI-UHFFFAOYSA-N
-2735	CC BY-NC	[M+H]+	208.1339	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC(c1ccccc1OC(=NC)O)C	C12H17NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Fenobucarb	LC-ESI-Orbitrap	5.279047	ESI+	DIRFUJHNVNOBMY-VIFPVBQESA-N
-7794	CC BY-NC	[M+H]+	489.044	{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O	C21H11N2O3ClF6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Flufenoxuron	LC-ESI-Orbitrap	7.258582	ESI+	RYLHNOVXKPXDIP-UHFFFAOYSA-N
-1879	CC BY-NC	[M+H]+	233.0903	{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1cccc(c1)C(F)(F)F)N(C)C	C10H11N2OF3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	14	positive	Fluometuron	LC-ESI-Orbitrap	4.295248	ESI+	RZILCCPWPBTYDO-UHFFFAOYSA-N
-3521	CC BY-NC	[M+H]+	248.0593	{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccccc1)Nc1ccnc(c1)Cl	C12H10N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Forchlorfenuron	LC-ESI-Orbitrap	6.068144	ESI+	GPXLRLUVLMHHIK-UHFFFAOYSA-N
-1109	CC BY-NC	[M+H]+	238.1075	{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc2c1OC(C2O)(C)C)O	C12H15NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	3-Hydroxycarbofuran	LC-ESI-Orbitrap	2.534817	ESI+	RHSUJRQZTQNSLL-JTQLQIEISA-N
-7519	CC BY-NC	[M+H]+	528.0795	{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	C22H17N3O7ClF3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	38	positive	Indoxacarb	LC-ESI-Orbitrap	7.23968	ESI+	VBCVPMMZEGZULK-NRFANRHFSA-N
-3798	CC BY-NC	[M+H]+	321.218	{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C	C18H28N2O3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Iprovalicarb	LC-ESI-Orbitrap	6.291288	ESI+	NWUWYYSKZYIQAE-WMCAAGNKSA-N
-2221	CC BY-NC	[M+H]+	207.1494	{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C(N(C)C)Nc1ccc(cc1)C(C)C	C12H18N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	27	positive	Isoproturon	LC-ESI-Orbitrap	4.953308	ESI+	PUIYMUZLKQOUOZ-UHFFFAOYSA-N
-3991	CC BY-NC	[M+H]+	249.0202	{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C	C9H10N2O2Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	17	positive	Linuron	LC-ESI-Orbitrap	6.428301	ESI+	XKJMBINCVNINCA-UHFFFAOYSA-N
-2948	CC BY-NC	[M+H]+	259.0081	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON(C(=O)Nc1ccc(cc1)Br)C	C9H11N2O2Br	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Metobromuron	LC-ESI-Orbitrap	5.555997	ESI+	WLFDQEVORAMCIM-UHFFFAOYSA-N
-2345	CC BY-NC	[M+H]+	215.0587	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON(C(=O)Nc1ccc(cc1)Cl)C	C9H11N2O2Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Monolinuron	LC-ESI-Orbitrap	5.086284	ESI+	LKJPSUCKSLORMF-UHFFFAOYSA-N
-6056	CC BY-NC	[M+H]+	302.1392	{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O	C17H19NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Fenoxycarb	LC-ESI-Orbitrap	7.007411	ESI+	HJUFTIJOISQSKQ-UHFFFAOYSA-N
-1173	CC BY-NC	[M+H]+	165.1026	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN(C(=Nc1ccccc1)O)C	C9H12N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Fenuron	LC-ESI-Orbitrap	2.603287	ESI+	XXOYNJXVWVNOOJ-UHFFFAOYSA-N
-2001	CC BY-NC	[M+H]+	194.1181	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1ccccc1C(C)C)O	C11H15NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Isoprocarb	LC-ESI-Orbitrap	4.552796	ESI+	QBSJMKIUCUGGNG-UHFFFAOYSA-N
-8910	CC BY-NC	[M+H]+	388.107	{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	C19H18N3O4Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	11	positive	Pyraclostrobin	LC-ESI-Orbitrap	7.421628	ESI+	HZRSNVGNWUDEFX-UHFFFAOYSA-N
-3358	CC BY-NC	[M+H]+	233.1652	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1CCCCC1NC(=Nc1ccccc1)O	C14H20N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Siduron_1	LC-ESI-Orbitrap	5.922128	ESI+	JXVIIQLNUPXOII-UHFFFAOYSA-N
-3451	CC BY-NC	[M+H]+	233.1654	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1CCCCC1NC(=Nc1ccccc1)O	C14H20N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Siduron_2	LC-ESI-Orbitrap	6.048454	ESI+	JXVIIQLNUPXOII-UHFFFAOYSA-N
-6489	CC BY-NC	[M+H]+	258.0717	{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN(C(=O)SCc1ccc(cc1)Cl)CC	C12H16NOClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Thiobencarb	LC-ESI-Orbitrap	7.094566	ESI+	QHTQREMOGMZHJV-UHFFFAOYSA-N
-5946	CC BY-NC	[M+H]+	359.0412	{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F	C15H10N2O3ClF3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Triflumuron	LC-ESI-Orbitrap	6.978649	ESI+	XAIPTRIXGHTTNT-UHFFFAOYSA-N
-3629	CC BY-NC	[M+H]+	180.1022	{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(OC(=Nc1ccccc1)O)C	C10H13NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	13	positive	Propham	LC-ESI-Orbitrap	6.134321	ESI+	VXPLXMJHHKHSOA-UHFFFAOYSA-N
-1562	CC BY-NC	[M+H]+	210.1129	{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1ccccc1OC(C)C)O	C11H15NO3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Propoxur	LC-ESI-Orbitrap	3.894733	ESI+	ISRUGXGCCGIOQO-UHFFFAOYSA-N
-4942	CC BY-NC	[M+H]+	275.0721	{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C	C12H16N2OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Neburon	LC-ESI-Orbitrap	6.834164	ESI+	CCGPUGMWYLICGL-UHFFFAOYSA-N
-1410	CC BY-NC	[M+H]+	239.1508	{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C	C11H18N4O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Pirimicarb	LC-ESI-Orbitrap	2.886323	ESI+	YFGYUFNIOHWBOB-UHFFFAOYSA-N
-3089	CC BY-NC	[M+H]+	208.1339	{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cc(C)cc(c1)C(C)C)O	C12H17NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Promecarb	LC-ESI-Orbitrap	5.65392	ESI+	DTAPQAJKAFRNJB-UHFFFAOYSA-N
-2984	CC BY-NC	[M+H]+	228.1282	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1	C9H17N5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Ametryn	LC-ESI-Orbitrap	4.38309	ESI+	RQVYBGPQFYCBGX-UHFFFAOYSA-N
-7002	CC BY-NC	[M+H]+	404.1249	{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC	C22H17N3O5	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	46	positive	Azoxystrobin	LC-ESI-Orbitrap	6.9269	ESI+	WFDXOXNFNRHQEC-UHFFFAOYSA-N
-7850	CC BY-NC	[M+H]+	326.1756	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C	C20H23NO3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Benalaxyl	LC-ESI-Orbitrap	7.079875	ESI+	CJPQIRJHIZUAQP-INIZCTEOSA-N
-6328	CC BY-NC	[M+H]+	343.0408	{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O	C18H12N2OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	27	positive	Boscalid	LC-ESI-Orbitrap	6.811709	ESI+	WYEMLYFITZORAB-UHFFFAOYSA-N
-2756	CC BY-NC	[M+H]+	237.1238	{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=C(C(OC(=Nc1ccccc1)O)C)O	C12H16N2O3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Carbetamide	LC-ESI-Orbitrap	3.923062	ESI+	AMRQXHFXNZFDCH-VIFPVBQESA-N
-6914	CC BY-NC	[M+H]+	412.045	{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	C15H14N3O3Cl2F3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	75	positive	Carfentrazone ethyl	LC-ESI-Orbitrap	6.898515	ESI+	MLKCGVHIFJBRCD-JTQLQIEISA-N
-5260	CC BY-NC	[M+H]+	481.9785	{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O	C18H14N5O2BrCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Chlorantraniliprole	LC-ESI-Orbitrap	6.589343	ESI+	PSOVNZZNOMJUBI-UHFFFAOYSA-N
-9818	CC BY-NC	[M+H]+	303.0207	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl	C14H8N4Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Clofentezine	LC-ESI-Orbitrap	7.397017	ESI+	UXADOQPNKNTIHB-UHFFFAOYSA-N
-5584	CC BY-NC	[M+H]+	226.1346	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Cc1nc(Nc2ccccc2)nc(c1)C1CC1	C14H15N3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	68	positive	Cyprodinil	LC-ESI-Orbitrap	6.669806	ESI+	HAORKNGNJCEJBX-UHFFFAOYSA-N
-614	CC BY-NC	[M+H]+	167.1043	{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1	C6H10N6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Cyromazine_1	LC-ESI-Orbitrap	0.7250975	ESI+	LVQDKIWDGQRHTE-UHFFFAOYSA-N
-946	CC BY-NC	[M+H]+	167.1043	{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1	C6H10N6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Cyromazine_2	LC-ESI-Orbitrap	1.057777	ESI+	LVQDKIWDGQRHTE-UHFFFAOYSA-N
-7508	CC BY-NC	[M+H]+	327.1716	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O	C19H22N2O3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	25	positive	Dimoxystrobin	LC-ESI-Orbitrap	7.042906	ESI+	WXUZAHCNPWONDH-UHFFFAOYSA-N
-11226	CC BY-NC	[M+H]+	307.1813	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	C20H22N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	14	positive	Fenazaquin	LC-ESI-Orbitrap	7.977267	ESI+	DMYHGDXADUDKCQ-UHFFFAOYSA-N
-5614	CC BY-NC	[M+H]+	302.0717	{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1	C14H17NO2Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Fenhexamid	LC-ESI-Orbitrap	6.679342	ESI+	VDLGAVXLJYLFDH-UHFFFAOYSA-N
-10879	CC BY-NC	[M+H]+	422.2081	{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}	Centroid	LC Orbitrap Fusion Tribrid MS	Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	C24H27N3O4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	90	positive	Fenpyroximate	LC-ESI-Orbitrap	7.825895	ESI+	YYJNOYZRYGDPNH-UHFFFAOYSA-N
-1609	CC BY-NC	[M+H]+	230.054	{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#CCN=C(c1cnccc1C(F)(F)F)O	C9H6N3OF3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Flonicamid	LC-ESI-Orbitrap	1.603478	ESI+	RLQJEEJISHYWON-UHFFFAOYSA-N
-7721	CC BY-NC	[M+H]+	459.0882	{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1	C21H16N4O5ClF	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	85	positive	Fluoxastrobin	LC-ESI-Orbitrap	7.061409	ESI+	UFEODZBUAFNAEU-UHFFFAOYSA-N
-3979	CC BY-NC	[M+H]+	324.1214	{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C	C17H16NO2F3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Flutolanil	LC-ESI-Orbitrap	6.193638	ESI+	PTCGDEVVHUXTMP-UHFFFAOYSA-N
-3970	CC BY-NC	[M+H]+	302.1392	{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C	C17H19NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	1	positive	Furalaxyl	LC-ESI-Orbitrap	6.193638	ESI+	CIEXPHRYOLIQQD-ZDUSSCGKSA-N
-2732	CC BY-NC	[M+H]+	297.0566	{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	C14H14N2OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	17	positive	Imazalil	LC-ESI-Orbitrap	3.913752	ESI+	PZBPKYOVPCNPJY-AWEZNQCLSA-N
-2109	CC BY-NC	[M+H]+	256.0602	{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl	C9H10N5O2Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	36	positive	Imidacloprid	LC-ESI-Orbitrap	3.079668	ESI+	YWTYJOPNNQFBPC-UHFFFAOYSA-N
-7168	CC BY-NC	[M+H]+	412.1314	{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O	C23H22NO4Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Mandipropamid	LC-ESI-Orbitrap	6.964275	ESI+	KWLVWJPJKJMCSH-JOCHJYFZSA-N
-7089	CC BY-NC	[M+H]+	224.1185	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC#Cc1nc(Nc2ccccc2)nc(c1)C	C14H13N3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	102	positive	Mepanipyrim	LC-ESI-Orbitrap	6.936112	ESI+	CIFWZNRJIBNXRE-UHFFFAOYSA-N
-1471	CC BY-NC	[M+H]+	203.1141	{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(NN(=O)=O)NCC1COCC1	C7H14N4O3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	13	positive	Dinotefuran	LC-ESI-Orbitrap	1.502809	ESI+	YKBZOVFACRVRJN-ZCFIWIBFSA-N
-8648	CC BY-NC	[M+H]+	507.1251	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F	C24H16N4O2F6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	33	positive	Metaflumizone	LC-ESI-Orbitrap	7.19479	ESI+	MIFOMMKAVSCNKQ-UHFFFAOYSA-N
-3592	CC BY-NC	[M+H]+	280.1547	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C	C15H21NO4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	24	positive	Metalaxyl	LC-ESI-Orbitrap	5.550616	ESI+	ZQEIXNIJLIKNTD-LBPRGKRZSA-N
-4181	CC BY-NC	[M+H]+	289.1221	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N	C15H17N4Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	18	positive	Myclobutanil	LC-ESI-Orbitrap	6.259462	ESI+	HZJKXKUJVSEEFU-HNNXBMFYSA-N
-3029	CC BY-NC	[M+H]+	279.1344	{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O	C14H18N2O4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Oxadixyl	LC-ESI-Orbitrap	4.402048	ESI+	UWVQIROCRJWDKL-UHFFFAOYSA-N
-7968	CC BY-NC	[M+H]+	376.0388	{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl	C15H16N3O2Cl3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Prochloraz	LC-ESI-Orbitrap	7.089308	ESI+	TVLSRXXIMLFWEO-UHFFFAOYSA-N
-2214	CC BY-NC	[M+H]+	226.1667	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Prometon_1	LC-ESI-Orbitrap	3.185351	ESI+	ISEUFVQQFVOBCY-UHFFFAOYSA-N
-2376	CC BY-NC	[M+H]+	226.1663	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Prometon_2	LC-ESI-Orbitrap	3.288845	ESI+	ISEUFVQQFVOBCY-UHFFFAOYSA-N
-1328	CC BY-NC	[M+H]+	218.1044	{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1=NN=C(N(C1)N=Cc1cccnc1)O	C10H11N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	2	positive	Pymetrozine	LC-ESI-Orbitrap	1.373368	ESI+	QHMTXANCGGJZRX-UHFFFAOYSA-N
-3243	CC BY-NC	[M+H]+	218.1182	{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccccc1)C1=C(C)OCCC1	C13H15NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Pyracarbolid	LC-ESI-Orbitrap	4.72542	ESI+	YPCALTGLHFLNGA-UHFFFAOYSA-N
-3684	CC BY-NC	[M+H]+	200.1186	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Cc1cc(C)nc(n1)Nc1ccccc1	C12H13N3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	43	positive	Pyrimethanil	LC-ESI-Orbitrap	5.598423	ESI+	ZLIBICFPKPWGIZ-UHFFFAOYSA-N
-10159	CC BY-NC	[M+H]+	322.1441	{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	C20H19NO3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	21	positive	Pyriproxyfen	LC-ESI-Orbitrap	7.483148	ESI+	NHDHVHZZCFYRSB-INIZCTEOSA-N
-5448	CC BY-NC	[M+H]+	270.1492	{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C	C17H19NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	8	positive	Mepronil	LC-ESI-Orbitrap	6.63015	ESI+	BCTQJXQXJVLSIG-UHFFFAOYSA-N
-3190	CC BY-NC	[M+H]+	298.2747	{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	C18H35NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Spiroxamine_2	LC-ESI-Orbitrap	4.628222	ESI+	PUYXTUJWRLOUCW-PQUAAJSLSA-N
-8797	CC BY-NC	[M+H]+	334.1692	{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	C18H24N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	17	positive	Tebufenpyrad	LC-ESI-Orbitrap	7.223254	ESI+	ZZYSLNWGKKDOML-UHFFFAOYSA-N
-2214	CC BY-NC	[M+H]+	226.1667	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc([nH]c(n1)OC)NC(C)(C)C	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Terbumeton_1	LC-ESI-Orbitrap	3.185351	ESI+	BCQMBFHBDZVHKU-UHFFFAOYSA-N
-2376	CC BY-NC	[M+H]+	226.1663	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc([nH]c(n1)OC)NC(C)(C)C	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Terbumeton_2	LC-ESI-Orbitrap	3.288845	ESI+	BCQMBFHBDZVHKU-UHFFFAOYSA-N
-4753	CC BY-NC	[M+H]+	294.101	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	C14H16N3O2Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	34	positive	Triadimefon	LC-ESI-Orbitrap	6.495691	ESI+	WURBVZBTWMNKQT-ZDUSSCGKSA-N
-8085	CC BY-NC	[M+H]+	409.1378	{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC	C20H19N2O4F3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	20	positive	Trifloxystrobin	LC-ESI-Orbitrap	7.117416	ESI+	ONCZDRURRATYFI-UHFFFAOYSA-N
-7511	CC BY-NC	[M+H]+	336.0327	{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C	C14H16Cl3NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Zoxamide	LC-ESI-Orbitrap	7.042906	ESI+	SOUGWDPPRBKJEX-AWEZNQCLSA-N
-10658	CC BY-NC	[M+H]+	308.0046	{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	C15H8NOCl2F	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	28	positive	Quinoxyfen	LC-ESI-Orbitrap	7.693292	ESI+	WRPIRSINYZBGPK-UHFFFAOYSA-N
-10564	CC BY-NC	[M+H]+	395.1498	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C	C23H22O6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	118	positive	Rotenone	LC-ESI-Orbitrap	7.674882	ESI+	JUVIOZPCNVVQFO-NDXORKPFSA-N
-2214	CC BY-NC	[M+H]+	226.1667	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Secbumeton_1	LC-ESI-Orbitrap	3.185351	ESI+	ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-2376	CC BY-NC	[M+H]+	226.1663	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1	C10H19N5O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Secbumeton_2	LC-ESI-Orbitrap	3.288845	ESI+	ZJMZZNVGNSWOOM-ZETCQYMHSA-N
-3100	CC BY-NC	[M+H]+	298.2746	{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	C18H35NO2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Spiroxamine_1	LC-ESI-Orbitrap	4.508498	ESI+	PUYXTUJWRLOUCW-PQUAAJSLSA-N
-6504	CC BY-NC	[M+H]+	210.9997	{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CSC(=O)c1cccc2c1snn2	C8H6N2OS2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	19	positive	Acibenzolar-S-methyl	LC-ESI-Orbitrap	7.209623	ESI+	UELITFHSCLAHKR-UHFFFAOYSA-N
-3267	CC BY-NC	[M+H]+	317.1649	{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C	C13H24N4O3S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	55	positive	Bupirimate	LC-ESI-Orbitrap	6.076324	ESI+	DSKJPMWIHSOYEA-UHFFFAOYSA-N
-5627	CC BY-NC	[M+H]+	306.1638	{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C	C16H23N3OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Buprofezin	LC-ESI-Orbitrap	7.028851	ESI+	PRLVTUNWOQKEAI-UHFFFAOYSA-N
-2650	CC BY-NC	[M+H]+	236.0745	{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(=Nc1ccccc1)C1=C(C)OCCS1	C12H13NO2S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	21	positive	Carboxin	LC-ESI-Orbitrap	5.514598	ESI+	GYSSRZJIHXQEHQ-UHFFFAOYSA-N
-4128	CC BY-NC	[M+H]+	360.1401	{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C	C17H26NO3ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	93	positive	Clethodim_1	LC-ESI-Orbitrap	6.687163	ESI+	SILSDTWXNBZOGF-KUZBFYBWSA-N
-7016	CC BY-NC	[M+H]+	360.1401	{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C	C17H26NO3ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	68	positive	Clethodim_2	LC-ESI-Orbitrap	7.277172	ESI+	SILSDTWXNBZOGF-KUZBFYBWSA-N
-1358	CC BY-NC	[M+H]+	250.0162	{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(NN(=O)=O)NCc1cnc(s1)Cl	C6H8N5O2ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Clothianidin	LC-ESI-Orbitrap	2.767634	ESI+	PGOOBECODWQEAB-UHFFFAOYSA-N
-4651	CC BY-NC	[M+H]+	325.0526	{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl	C13H13N4O2ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	14	positive	Cyazofamid	LC-ESI-Orbitrap	6.824718	ESI+	YXKMMRDKEKCERS-UHFFFAOYSA-N
-2873	CC BY-NC	[M+H]+	396.991	{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	C13H9N4OCl2F3S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	11	positive	Ethiprole	LC-ESI-Orbitrap	5.828761	ESI+	FNELVJVBIYMIMC-UHFFFAOYSA-N
-3176	CC BY-NC	[M+H]+	287.0957	{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	C13H18O5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Ethofumesate	LC-ESI-Orbitrap	6.01901	ESI+	IRCMYGHHKLLGHV-GFCCVEGCSA-N
-4022	CC BY-NC	[M+H]+	312.1172	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}	Centroid	LC Orbitrap Fusion Tribrid MS	CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1	C17H17N3OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	23	positive	Fenamidone	LC-ESI-Orbitrap	6.626915	ESI+	LMVPQMGRYSRMIW-KRWDZBQOSA-N
-3428	CC BY-NC	[M+H]+	436.9474	{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	C12H4N4OCl2F6S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	44	positive	Fipronil	LC-ESI-Orbitrap	6.367518	ESI+	ZOCSXAVNDGMNBV-UHFFFAOYSA-N
-3663	CC BY-NC	[M+H]+	364.0744	{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	C14H13N3O2F4S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Flufenacet	LC-ESI-Orbitrap	6.476889	ESI+	IANUJLZYFUDJIH-UHFFFAOYSA-N
-7986	CC BY-NC	[M+H]+	353.1096	{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O	C17H21N2O2ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	18	positive	Hexythiazox	LC-ESI-Orbitrap	7.46046	ESI+	XGWIJUOSCAQSSV-XHDPSFHLSA-N
-6090	CC BY-NC	[M+H]+	299.0857	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2	C16H14N2O2S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Mefenacet	LC-ESI-Orbitrap	7.143147	ESI+	XIGAUIHYSDTJHW-UHFFFAOYSA-N
-1880	CC BY-NC	[M+H]+	340.0492	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C	C14H13NO7S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	21	positive	Mesotrione	LC-ESI-Orbitrap	4.438974	ESI+	KPUREKXXPHOJQT-UHFFFAOYSA-N
-2365	CC BY-NC	[M+H]+	272.1545	{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1	C11H21N5OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Methoprotryne	LC-ESI-Orbitrap	4.953537	ESI+	DDUIUBPJPOKOMV-UHFFFAOYSA-N
-1932	CC BY-NC	[M+H]+	215.0965	{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CSc1nnc(c(=O)n1N)C(C)(C)C	C8H14N4OS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	62	positive	Metribuzin	LC-ESI-Orbitrap	4.458099	ESI+	FOXFZRUHNHCZPX-UHFFFAOYSA-N
-2407	CC BY-NC	[M+H]+	242.1439	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	C10H19N5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Prometryne	LC-ESI-Orbitrap	4.990861	ESI+	AAEVYOVXGOFMJO-UHFFFAOYSA-N
-8415	CC BY-NC	[M+H]+	365.1459	{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	C19H25N2OClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Pyridaben	LC-ESI-Orbitrap	7.556859	ESI+	DWFZBUWUXWZWKD-UHFFFAOYSA-N
-1608	CC BY-NC	[M+H]+	214.1124	{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc(SC)[nH]c(=NCC)[nH]1	C8H15N5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Simetryn	LC-ESI-Orbitrap	3.75983	ESI+	MGLWZSOBALDPEK-UHFFFAOYSA-N
-2110	CC BY-NC	[M+H]+	386.99	{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	C11H10N4O3Cl2F2S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	48	positive	Sulfentrazone	LC-ESI-Orbitrap	4.825635	ESI+	OORLZFUTLGXMEF-UHFFFAOYSA-N
-2407	CC BY-NC	[M+H]+	242.1439	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCN=c1nc([nH]c(n1)SC)NC(C)(C)C	C10H19N5S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Terbutryn	LC-ESI-Orbitrap	4.990861	ESI+	IROINLKCQGIITA-UHFFFAOYSA-N
-1232	CC BY-NC	[M+H]+	202.0437	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	c1scc(n1)c1nc2c([nH]1)cccc2	C10H7N3S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	7	positive	Thiabendazole	LC-ESI-Orbitrap	2.44406	ESI+	WJCNZQLZVWNLKY-UHFFFAOYSA-N
-1685	CC BY-NC	[M+H]+	253.0315	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#CN=C1SCCN1Cc1ccc(nc1)Cl	C10H9N4ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Thiacloprid	LC-ESI-Orbitrap	4.159843	ESI+	HOKKPVIRMVDYPB-UHFFFAOYSA-N
-1108	CC BY-NC	[M+H]+	292.0273	{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl	C8H10N5O3ClS	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Thiamethoxam	LC-ESI-Orbitrap	2.35524	ESI+	NWWZPOKUUAIXIW-UHFFFAOYSA-N
-2638	CC BY-NC	[M+H]+	190.0439	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Cc1cccc2c1n1cnnc1s2	C9H7N3S	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Tricyclazole	LC-ESI-Orbitrap	5.514598	ESI+	DQJCHOQLCLEDLL-UHFFFAOYSA-N
-2801	CC BY-NC	[M+H]+	331.0412	{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	C17H12N2OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	60	positive	Fenarimol	LC-ESI-Orbitrap	6.876775	ESI+	NHOWDZOIZKMVAI-KRWDZBQOSA-N
-3202	CC BY-NC	[M+H]+	337.1223	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}	Centroid	LC Orbitrap Fusion Tribrid MS	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	C19H17N4Cl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	9	positive	Fenbuconazole	LC-ESI-Orbitrap	7.045859	ESI+	RQDJADAKIFFEKQ-IBGZPJMESA-N
-3422	CC BY-NC	[M+H]+	376.0173	{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1	C16H8N5OCl2F	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Fluquinconazole	LC-ESI-Orbitrap	7.093534	ESI+	IJJVMEJXYNJXOJ-UHFFFAOYSA-N
-1408	CC BY-NC	[M+H]+	302.1111	{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O	C16H13N3OF2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	11	positive	Flutriafol	LC-ESI-Orbitrap	5.240544	ESI+	JWUCHKBSVLQQCO-INIZCTEOSA-N
-1202	CC BY-NC	[M+H]+	185.0715	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	c1coc(c1)c1nc2c([nH]1)cccc2	C11H8N2O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Fuberidazole	LC-ESI-Orbitrap	2.456748	ESI+	UYJUZNLFJAWNEZ-UHFFFAOYSA-N
-1619	CC BY-NC	[M+H]+	292.122	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	C15H18N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Cyproconazole_1	LC-ESI-Orbitrap	6.138374	ESI+	UFNOUKDBUJZYDE-UHFFFAOYSA-N
-1786	CC BY-NC	[M+H]+	292.1225	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	C15H18N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	4	positive	Cyproconazole_2	LC-ESI-Orbitrap	6.36811	ESI+	UFNOUKDBUJZYDE-UHFFFAOYSA-N
-2657	CC BY-NC	[M+H]+	328.0983	{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1	C15H19N3OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	11	positive	Diclobutrazol	LC-ESI-Orbitrap	6.830443	ESI+	URDNHJIVMYZFRT-UHFFFAOYSA-N
-4342	CC BY-NC	[M+H]+	406.0727	{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	C19H17N3O3Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	13	positive	Difenoconazole	LC-ESI-Orbitrap	7.351549	ESI+	BQYJATMQXGBDHF-UHFFFAOYSA-N
-3119	CC BY-NC	[M+H]+	326.0832	{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1	C15H17N3OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	52	positive	Diniconazole	LC-ESI-Orbitrap	6.999194	ESI+	FBOUIAKEJMZPQG-CQSZACIVSA-N
-3124	CC BY-NC	[M+H]+	330.0806	{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	C17H13N3OClF	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	12	positive	Epoxiconazole	LC-ESI-Orbitrap	6.999194	ESI+	ZMYFCFLJBGAQRS-IAGOWNOFSA-N
-2581	CC BY-NC	[M+H]+	328.0626	{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	C14H15N3O2Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	10	positive	Etaconazole	LC-ESI-Orbitrap	6.802904	ESI+	DWRKFAJEBUWTQM-UHFFFAOYSA-N
-1043	CC BY-NC	[M+H]+	210.1608	{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCc1c(O)nc(=NCC)[nH]c1C	C11H19N3O	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	32	positive	Ethirimol	LC-ESI-Orbitrap	2.246086	ESI+	BBXXLROWFHWFQY-UHFFFAOYSA-N
-2543	CC BY-NC	[M+H]+	314.0833	{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O	C14H17N3OCl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	16	positive	Hexaconazole	LC-ESI-Orbitrap	6.793731	ESI+	STMIIPIFODONDC-AWEZNQCLSA-N
-3476	CC BY-NC	[M+H]+	334.1694	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C	C18H24N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	18	positive	Ipconazole	LC-ESI-Orbitrap	7.112235	ESI+	QTYCMDBMOLSEAM-UHFFFAOYSA-N
-3161	CC BY-NC	[M+H]+	320.1538	{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl	C17H22N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	13	positive	Metconazole	LC-ESI-Orbitrap	7.017605	ESI+	XWPZUHJBOLQNMN-UHFFFAOYSA-N
-1883	CC BY-NC	[M+H]+	315.0705	{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	C17H12N2OClF	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	59	positive	Nuarimol	LC-ESI-Orbitrap	6.452959	ESI+	SAPGTCDSBGMXCD-KRWDZBQOSA-N
-1764	CC BY-NC	[M+H]+	294.1362	{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl	C15H20N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	22	positive	Paclobutrazol	LC-ESI-Orbitrap	6.358851	ESI+	RMOGWMIKYWRTKW-UONOGXRCSA-N
-2459	CC BY-NC	[M+H]+	284.0724	{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1	C13H15N3Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Penconazole	LC-ESI-Orbitrap	6.747501	ESI+	WKBPZYKAUNRMKP-JTQLQIEISA-N
-3131	CC BY-NC	[M+H]+	342.0777	{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	C15H17N3O2Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Propiconazole	LC-ESI-Orbitrap	6.999194	ESI+	STJLVHWMYQXCPB-UHFFFAOYSA-N
-2993	CC BY-NC	[M+H]+	308.1532	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	C16H22N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Tebuconazole	LC-ESI-Orbitrap	6.933391	ESI+	PXMNMQRDXWABCY-INIZCTEOSA-N
-1845	CC BY-NC	[M+H]+	372.0302	{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	C13H11N3OCl2F4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	6	positive	Tetraconazole	LC-ESI-Orbitrap	6.434036	ESI+	LQDARGUHUSPFNL-QMMMGPOBSA-N
-2640	CC BY-NC	[M+H]+	346.094	{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1	C15H15N3OClF3	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	2	positive	Triflumizole	LC-ESI-Orbitrap	6.821252	ESI+	HSMVPDGQOIQYSR-UHFFFAOYSA-N
-2549	CC BY-NC	[M+H]+	318.1369	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C	C17H20N3OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	59	positive	Triticonazole	LC-ESI-Orbitrap	6.793731	ESI+	PPDBOQMNKNNODG-QGZVFWFLSA-N
-3229	CC BY-NC	[M+H]+	760.5021	{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C	C43H69NO10	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	21	positive	Spinetoram L	LC-ESI-Orbitrap	6.970665	ESI+	KWVYSEWJJXXTEZ-GDMNSMANSA-N
-3373	CC BY-NC	[M+H]+	886.5328	{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C	C49H75NO13	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	11	positive	Emamectin benzoate	LC-ESI-Orbitrap	6.999389	ESI+	GCKZANITAMOIAR-XWVCPFKXSA-N
-1283	CC BY-NC	[M+H]+	304.2642	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C	C20H33NO	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	14	positive	Fenpropimorph	LC-ESI-Orbitrap	4.613603	ESI+	RYAUSSKQMZRMAI-ALOPSCKCSA-N
-4501	CC BY-NC	[M+H]+	411.1127	{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C	C21H24O4Cl2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Spirodiclofen	LC-ESI-Orbitrap	7.279784	ESI+	DTDSAWVUFPGDMX-UHFFFAOYSA-N
-2899	CC BY-NC	[M+H]+	732.4695	{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC	C41H65NO10	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	24	positive	Spinosad	LC-ESI-Orbitrap	6.884336	ESI+	SRJQTHAZUNRMPR-SFGMUSMWSA-N
-1978	CC BY-NC	[M+H]+	374.1972	{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C	C21H27NO5	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	25	positive	Spirotetramat	LC-ESI-Orbitrap	6.637813	ESI+	CLSVJBIHYWPGQY-UHFFFAOYSA-N
-2785	CC BY-NC	[M+H]+	748.4996	{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C	C42H69NO10	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	19	positive	Spinetoram J	LC-ESI-Orbitrap	6.875065	ESI+	GOENIMGKWNZVDA-RWGFPKGXSA-N
-1646	CC BY-NC	[M+H]+	495.1986	{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}	Centroid	LC Orbitrap Fusion Tribrid MS	CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F	C25H24N4F6	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	48	positive	Hydramethylnon	LC-ESI-Orbitrap	6.67979	ESI+	IQVNEKKDSLOHHK-UHFFFAOYSA-N
-742	CC BY-NC	[M+H]+	209.129	{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1ccc(c(c1)C)N(C)C)O	C11H16N2O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Aminocarb_1	LC-ESI-Orbitrap	0.8035756	ESI+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-1198	CC BY-NC	[M+H]+	209.129	{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1ccc(c(c1)C)N(C)C)O	C11H16N2O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Aminocarb_2	LC-ESI-Orbitrap	1.13997	ESI+	IMIDOCRTMDIQIJ-UHFFFAOYSA-N
-687	CC BY-NC	[M+H]+	189.1603	{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCOC(=NCCCN(C)C)O	C9H20N2O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	2	positive	Propamocarb_1	LC-ESI-Orbitrap	0.7535679	ESI+	WZZLDXDUQPOXNW-UHFFFAOYSA-N
-1108	CC BY-NC	[M+H]+	189.1603	{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCCOC(=NCCCN(C)C)O	C9H20N2O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	2	positive	Propamocarb_2	LC-ESI-Orbitrap	1.081971	ESI+	WZZLDXDUQPOXNW-UHFFFAOYSA-N
-711	CC BY-NC	[M+H]+	222.1239	{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc(c1)N=CN(C)C)O	C11H15N3O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	13	positive	Formetanate_1	LC-ESI-Orbitrap	0.7730471	ESI+	MYPKGPZHHQEODQ-UHFFFAOYSA-N
-1161	CC BY-NC	[M+H]+	222.1239	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cccc(c1)N=CN(C)C)O	C11H15N3O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	15	positive	Formetanate_2	LC-ESI-Orbitrap	1.13043	ESI+	MYPKGPZHHQEODQ-UHFFFAOYSA-N
-1328	CC BY-NC	[M+H]+	223.1443	{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O	C12H18N2O2	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Mexacarbate	LC-ESI-Orbitrap	1.682191	ESI+	YNEVBPNZHBAYOA-UHFFFAOYSA-N
-3999	CC BY-NC	[M+H]+	329.1426	{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1	C19H21N2OCl	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	5	positive	Monceren	LC-ESI-Orbitrap	7.14553	ESI+	OGYFATSSENRIKG-UHFFFAOYSA-N
-2271	CC BY-NC	[M+H]+	301.1192	{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O	C16H16N2O4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3	positive	Desmedipham	LC-ESI-Orbitrap	6.430396	ESI+	WZJZMXBKUWKXTQ-UHFFFAOYSA-N
-2458	CC BY-NC	[M+H]+	301.1185	{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}	Centroid	LC Orbitrap Fusion Tribrid MS	COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O	C16H16N2O4	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	2	positive	Phenmedipham	LC-ESI-Orbitrap	6.570995	ESI+	IDOWTHOLJBTAFI-UHFFFAOYSA-N
+adduct	authors	compound_name	formula	inchikey	instrument	instrument_type	ionization	ionmode	license	num_peaks	peak_comments	precursor_mz	retention_time	scannumber	smiles	spectrumtype
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Acephate	C4H10NO3PS	YASYVMFAVPKPKE-SECBINFHSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16		184.0194	1.232997	1161	COP(=O)(N=C(O)C)SC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Carbaryl	C12H11NO2	CVXBEEMKQHEXEN-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	1	{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}	202.0863	5.259445	2257	CN=C(Oc1cccc2c1cccc2)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dicrotophos	C8H16NO5P	VEENJGZXVHKXNB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}	238.0844	2.025499	1516	COP(=O)(OC(=CC(=O)N(C)C)C)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dimethoate	C5H12NO3PS2	MCWXGJITAZMZEV-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}	230.0072	2.866696	1865	CN=C(CSP(=S)(OC)OC)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dimethomorph	C21H22NO4Cl	QNBTYORWCCMPQP-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}	388.1316	7.060486	3852	COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Methamidophos	C2H8NO2PS	NNKVPIKMPCQWCG-ZCFIWIBFSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}	142.0089	1.153307	1009	COP(=O)(SC)N	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mevinphos	C7H13O6P	GEPDYQSQVLXLEU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}	225.0525	2.876307	1924	COC(=O)C=C(OP(=O)(OC)OC)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Omethoate	C5H12NO4PS	PZXOQEXFMJCDPG-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}	214.0303	1.33423	1246	CN=C(CSP(=O)(OC)OC)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Temephos	C16H20O6P2S3	WWJZWCUNLNYYAU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	44	{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}	466.9978	7.736881	5447	COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Trichlorfon	C4H8O4Cl3P	NFACJZMKEDPNKN-VKHMYHEASA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}	256.9308	2.242985	1625	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Vamidothion	C8H18NO4PS2	LESVOLZBIFDZGS-ZETCQYMHSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}	288.0491	2.914602	2002	CN=C(C(SCCSP(=O)(OC)OC)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Aldicarb sulfone	C7H14N2O4S	YRRKLBAKDXSTNC-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}	223.075	1.483623	1209	CN=C(ON=CC(S(=O)(=O)C)(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Benfuracarb	C20H30N2O5S	FYZBOYWSHKHDMT-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}	411.1956	7.163228	4766	CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Butoxycarboxim	C7H14N2O4S	CTJBHIROCMPUKL-HOITVRGQSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}	223.075	1.483623	1209	CN=C(ON=C(C(S(=O)(=O)C)C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Furathiocarb	C18H26N2O5S	HAWJXYBZNNRMNO-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	49	{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}	383.1642	7.19165	4928	CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Methabenzthiazuron	C10H11N3OS	RRVIAQKBTUQODI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}	222.0702	6.711947	3333	CN=C(N(c1nc2c(s1)cccc2)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Tebuthiuron	C9H16N4OS	HBPDKDSFLXWOAE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}	229.1121	4.241355	1984	CN=C(N(c1nnc(s1)C(C)(C)C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Thidiazuron	C9H8N4OS	HFCYZXMHUIHAQI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}	221.0497	4.909884	2185	OC(=Nc1ccccc1)Nc1cnns1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ethiofencarb	C11H15NO2S	HEZNVIYQEUHLNI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}	226.09	5.074083	2307	CCSCc1ccccc1OC(=NC)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Methiocarb	C11H15NO2S	YFBPRJGDJKVWAH-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}	226.0899	6.352629	2724	CN=C(Oc1cc(C)c(c(c1)C)SC)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Carbofuran	C12H15NO3	DUEPRVBVGDRKAG-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}	222.1128	4.14677	1753	CN=C(Oc1cccc2c1OC(C2)(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Chloroxuron	C15H15N2O2Cl	IVUXTESCPZUGJC-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	34	{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}	291.09	6.824893	4866	Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Chlortoluron	C10H13N2OCl	JXCGFZXSOMJFOA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	14	{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}	213.0795	5.193264	2586	OC(=Nc1ccc(c(c1)Cl)C)N(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cycluron	C11H22N2O	DQZCVNGCTZLGAQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}	199.1809	5.00998	2273	CN(C(=NC1CCCCCCC1)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Diethofencarb	C14H21NO4	LNJNFVJKDJYTEU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}	268.1547	6.124817	3582	CCOc1cc(ccc1OCC)N=C(OC(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Diflubenzuron	C14H9N2O2ClF2	QQQYTWIFVNKMRW-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}	311.0396	6.959446	5619	O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Diuron	C9H10N2OCl2	XMTQQYYKAHVGBJ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}	233.0248	5.711479	3192	OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dioxacarb	C11H13NO4	SDKQRNRRDYRQKY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}	224.092	2.808769	1320	CN=C(Oc1ccccc1C1OCCO1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Bendiocarb	C11H13NO4	XEGGRYVFLWGFHI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}	224.092	4.036841	1667	CN=C(Oc1cccc2c1OC(O2)(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenobucarb	C12H17NO2	DIRFUJHNVNOBMY-VIFPVBQESA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}	208.1339	5.279047	2735	CCC(c1ccccc1OC(=NC)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Flufenoxuron	C21H11N2O3ClF6	RYLHNOVXKPXDIP-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}	489.044	7.258582	7794	OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fluometuron	C10H11N2OF3	RZILCCPWPBTYDO-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	14	{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}	233.0903	4.295248	1879	OC(=Nc1cccc(c1)C(F)(F)F)N(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Forchlorfenuron	C12H10N3OCl	GPXLRLUVLMHHIK-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}	248.0593	6.068144	3521	OC(=Nc1ccccc1)Nc1ccnc(c1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	3-Hydroxycarbofuran	C12H15NO4	RHSUJRQZTQNSLL-JTQLQIEISA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}	238.1075	2.534817	1109	CN=C(Oc1cccc2c1OC(C2O)(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Indoxacarb	C22H17N3O7ClF3	VBCVPMMZEGZULK-NRFANRHFSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	38	{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}	528.0795	7.23968	7519	COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Iprovalicarb	C18H28N2O3	NWUWYYSKZYIQAE-WMCAAGNKSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}	321.218	6.291288	3798	CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Isoproturon	C12H18N2O	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	27	{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}	207.1494	4.953308	2221	O=C(N(C)C)Nc1ccc(cc1)C(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Linuron	C9H10N2O2Cl2	XKJMBINCVNINCA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	17	{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}	249.0202	6.428301	3991	CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Metobromuron	C9H11N2O2Br	WLFDQEVORAMCIM-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}	259.0081	5.555997	2948	CON(C(=O)Nc1ccc(cc1)Br)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Monolinuron	C9H11N2O2Cl	LKJPSUCKSLORMF-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}	215.0587	5.086284	2345	CON(C(=O)Nc1ccc(cc1)Cl)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenoxycarb	C17H19NO4	HJUFTIJOISQSKQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}	302.1392	7.007411	6056	CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenuron	C9H12N2O	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}	165.1026	2.603287	1173	CN(C(=Nc1ccccc1)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Isoprocarb	C11H15NO2	QBSJMKIUCUGGNG-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}	194.1181	4.552796	2001	CN=C(Oc1ccccc1C(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pyraclostrobin	C19H18N3O4Cl	HZRSNVGNWUDEFX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	11	{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}	388.107	7.421628	8910	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Siduron_1	C14H20N2O	JXVIIQLNUPXOII-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}	233.1652	5.922128	3358	CC1CCCCC1NC(=Nc1ccccc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Siduron_2	C14H20N2O	JXVIIQLNUPXOII-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}	233.1654	6.048454	3451	CC1CCCCC1NC(=Nc1ccccc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Thiobencarb	C12H16NOClS	QHTQREMOGMZHJV-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}	258.0717	7.094566	6489	CCN(C(=O)SCc1ccc(cc1)Cl)CC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Triflumuron	C15H10N2O3ClF3	XAIPTRIXGHTTNT-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}	359.0412	6.978649	5946	O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Propham	C10H13NO2	VXPLXMJHHKHSOA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	13	{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}	180.1022	6.134321	3629	CC(OC(=Nc1ccccc1)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Propoxur	C11H15NO3	ISRUGXGCCGIOQO-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}	210.1129	3.894733	1562	CN=C(Oc1ccccc1OC(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Neburon	C12H16N2OCl2	CCGPUGMWYLICGL-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}	275.0721	6.834164	4942	CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pirimicarb	C11H18N4O2	YFGYUFNIOHWBOB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}	239.1508	2.886323	1410	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Promecarb	C12H17NO2	DTAPQAJKAFRNJB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}	208.1339	5.65392	3089	CN=C(Oc1cc(C)cc(c1)C(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ametryn	C9H17N5S	RQVYBGPQFYCBGX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}	228.1282	4.38309	2984	CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Azoxystrobin	C22H17N3O5	WFDXOXNFNRHQEC-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	46	{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}	404.1249	6.9269	7002	COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Benalaxyl	C20H23NO3	CJPQIRJHIZUAQP-INIZCTEOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}	326.1756	7.079875	7850	COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Boscalid	C18H12N2OCl2	WYEMLYFITZORAB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	27	{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}	343.0408	6.811709	6328	Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Carbetamide	C12H16N2O3	AMRQXHFXNZFDCH-VIFPVBQESA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}	237.1238	3.923062	2756	CCN=C(C(OC(=Nc1ccccc1)O)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Carfentrazone ethyl	C15H14N3O3Cl2F3	MLKCGVHIFJBRCD-JTQLQIEISA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	75	{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}	412.045	6.898515	6914	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Chlorantraniliprole	C18H14N5O2BrCl2	PSOVNZZNOMJUBI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}	481.9785	6.589343	5260	CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Clofentezine	C14H8N4Cl2	UXADOQPNKNTIHB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}	303.0207	7.397017	9818	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyprodinil	C14H15N3	HAORKNGNJCEJBX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	68	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}	226.1346	6.669806	5584	Cc1nc(Nc2ccccc2)nc(c1)C1CC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyromazine_1	C6H10N6	LVQDKIWDGQRHTE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}	167.1043	0.7250975	614	N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyromazine_2	C6H10N6	LVQDKIWDGQRHTE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}	167.1043	1.057777	946	N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dimoxystrobin	C19H22N2O3	WXUZAHCNPWONDH-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	25	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}	327.1716	7.042906	7508	CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenazaquin	C20H22N2O	DMYHGDXADUDKCQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	14	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}	307.1813	7.977267	11226	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenhexamid	C14H17NO2Cl2	VDLGAVXLJYLFDH-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}	302.0717	6.679342	5614	OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenpyroximate	C24H27N3O4	YYJNOYZRYGDPNH-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	90	{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}	422.2081	7.825895	10879	Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Flonicamid	C9H6N3OF3	RLQJEEJISHYWON-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}	230.054	1.603478	1609	N#CCN=C(c1cnccc1C(F)(F)F)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fluoxastrobin	C21H16N4O5ClF	UFEODZBUAFNAEU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	85	{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}	459.0882	7.061409	7721	CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Flutolanil	C17H16NO2F3	PTCGDEVVHUXTMP-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}	324.1214	6.193638	3979	CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Furalaxyl	C17H19NO4	CIEXPHRYOLIQQD-ZDUSSCGKSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	1	{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}	302.1392	6.193638	3970	COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Imazalil	C14H14N2OCl2	PZBPKYOVPCNPJY-AWEZNQCLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	17	{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}	297.0566	3.913752	2732	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Imidacloprid	C9H10N5O2Cl	YWTYJOPNNQFBPC-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	36	{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}	256.0602	3.079668	2109	O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mandipropamid	C23H22NO4Cl	KWLVWJPJKJMCSH-JOCHJYFZSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}	412.1314	6.964275	7168	C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mepanipyrim	C14H13N3	CIFWZNRJIBNXRE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	102	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}	224.1185	6.936112	7089	CC#Cc1nc(Nc2ccccc2)nc(c1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Dinotefuran	C7H14N4O3	YKBZOVFACRVRJN-ZCFIWIBFSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	13	{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}	203.1141	1.502809	1471	CN=C(NN(=O)=O)NCC1COCC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Metaflumizone	C24H16N4O2F6	MIFOMMKAVSCNKQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	33	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}	507.1251	7.19479	8648	N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Metalaxyl	C15H21NO4	ZQEIXNIJLIKNTD-LBPRGKRZSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	24	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}	280.1547	5.550616	3592	COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Myclobutanil	C15H17N4Cl	HZJKXKUJVSEEFU-HNNXBMFYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	18	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}	289.1221	6.259462	4181	CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Oxadixyl	C14H18N2O4	UWVQIROCRJWDKL-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}	279.1344	4.402048	3029	COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Prochloraz	C15H16N3O2Cl3	TVLSRXXIMLFWEO-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}	376.0388	7.089308	7968	CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Prometon_1	C10H19N5O	ISEUFVQQFVOBCY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}	226.1667	3.185351	2214	COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Prometon_2	C10H19N5O	ISEUFVQQFVOBCY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}	226.1663	3.288845	2376	COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pymetrozine	C10H11N5O	QHMTXANCGGJZRX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	2	{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}	218.1044	1.373368	1328	CC1=NN=C(N(C1)N=Cc1cccnc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pyracarbolid	C13H15NO2	YPCALTGLHFLNGA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}	218.1182	4.72542	3243	OC(=Nc1ccccc1)C1=C(C)OCCC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pyrimethanil	C12H13N3	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	43	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}	200.1186	5.598423	3684	Cc1cc(C)nc(n1)Nc1ccccc1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pyriproxyfen	C20H19NO3	NHDHVHZZCFYRSB-INIZCTEOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	21	{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}	322.1441	7.483148	10159	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mepronil	C17H19NO2	BCTQJXQXJVLSIG-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	8	{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}	270.1492	6.63015	5448	CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spiroxamine_2	C18H35NO2	PUYXTUJWRLOUCW-PQUAAJSLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}	298.2747	4.628222	3190	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Tebufenpyrad	C18H24N3OCl	ZZYSLNWGKKDOML-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	17	{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}	334.1692	7.223254	8797	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Terbumeton_1	C10H19N5O	BCQMBFHBDZVHKU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}	226.1667	3.185351	2214	CCN=c1nc([nH]c(n1)OC)NC(C)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Terbumeton_2	C10H19N5O	BCQMBFHBDZVHKU-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}	226.1663	3.288845	2376	CCN=c1nc([nH]c(n1)OC)NC(C)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Triadimefon	C14H16N3O2Cl	WURBVZBTWMNKQT-ZDUSSCGKSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	34	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}	294.101	6.495691	4753	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Trifloxystrobin	C20H19N2O4F3	ONCZDRURRATYFI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	20	{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}	409.1378	7.117416	8085	CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Zoxamide	C14H16Cl3NO2	SOUGWDPPRBKJEX-AWEZNQCLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}	336.0327	7.042906	7511	CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Quinoxyfen	C15H8NOCl2F	WRPIRSINYZBGPK-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	28	{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}	308.0046	7.693292	10658	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Rotenone	C23H22O6	JUVIOZPCNVVQFO-NDXORKPFSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	118	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}	395.1498	7.674882	10564	COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Secbumeton_1	C10H19N5O	ZJMZZNVGNSWOOM-ZETCQYMHSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}	226.1667	3.185351	2214	CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Secbumeton_2	C10H19N5O	ZJMZZNVGNSWOOM-ZETCQYMHSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}	226.1663	3.288845	2376	CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spiroxamine_1	C18H35NO2	PUYXTUJWRLOUCW-PQUAAJSLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}	298.2746	4.508498	3100	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Acibenzolar-S-methyl	C8H6N2OS2	UELITFHSCLAHKR-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	19	{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}	210.9997	7.209623	6504	CSC(=O)c1cccc2c1snn2	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Bupirimate	C13H24N4O3S	DSKJPMWIHSOYEA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	55	{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}	317.1649	6.076324	3267	CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Buprofezin	C16H23N3OS	PRLVTUNWOQKEAI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}	306.1638	7.028851	5627	CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Carboxin	C12H13NO2S	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	21	{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}	236.0745	5.514598	2650	OC(=Nc1ccccc1)C1=C(C)OCCS1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Clethodim_1	C17H26NO3ClS	SILSDTWXNBZOGF-KUZBFYBWSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	93	{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}	360.1401	6.687163	4128	CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Clethodim_2	C17H26NO3ClS	SILSDTWXNBZOGF-KUZBFYBWSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	68	{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}	360.1401	7.277172	7016	CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Clothianidin	C6H8N5O2ClS	PGOOBECODWQEAB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}	250.0162	2.767634	1358	CN=C(NN(=O)=O)NCc1cnc(s1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyazofamid	C13H13N4O2ClS	YXKMMRDKEKCERS-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	14	{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}	325.0526	6.824718	4651	N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ethiprole	C13H9N4OCl2F3S	FNELVJVBIYMIMC-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	11	{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}	396.991	5.828761	2873	N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ethofumesate	C13H18O5S	IRCMYGHHKLLGHV-GFCCVEGCSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}	287.0957	6.01901	3176	CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenamidone	C17H17N3OS	LMVPQMGRYSRMIW-KRWDZBQOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	23	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}	312.1172	6.626915	4022	CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fipronil	C12H4N4OCl2F6S	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	44	{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}	436.9474	6.367518	3428	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Flufenacet	C14H13N3O2F4S	IANUJLZYFUDJIH-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}	364.0744	6.476889	3663	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Hexythiazox	C17H21N2O2ClS	XGWIJUOSCAQSSV-XHDPSFHLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	18	{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}	353.1096	7.46046	7986	CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mefenacet	C16H14N2O2S	XIGAUIHYSDTJHW-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}	299.0857	7.143147	6090	O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mesotrione	C14H13NO7S	KPUREKXXPHOJQT-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	21	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}	340.0492	4.438974	1880	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Methoprotryne	C11H21N5OS	DDUIUBPJPOKOMV-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}	272.1545	4.953537	2365	COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Metribuzin	C8H14N4OS	FOXFZRUHNHCZPX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	62	{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}	215.0965	4.458099	1932	CSc1nnc(c(=O)n1N)C(C)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Prometryne	C10H19N5S	AAEVYOVXGOFMJO-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}	242.1439	4.990861	2407	CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Pyridaben	C19H25N2OClS	DWFZBUWUXWZWKD-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}	365.1459	7.556859	8415	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Simetryn	C8H15N5S	MGLWZSOBALDPEK-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}	214.1124	3.75983	1608	CCN=c1nc(SC)[nH]c(=NCC)[nH]1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Sulfentrazone	C11H10N4O3Cl2F2S	OORLZFUTLGXMEF-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	48	{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}	386.99	4.825635	2110	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Terbutryn	C10H19N5S	IROINLKCQGIITA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}	242.1439	4.990861	2407	CCN=c1nc([nH]c(n1)SC)NC(C)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Thiabendazole	C10H7N3S	WJCNZQLZVWNLKY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	7	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}	202.0437	2.44406	1232	c1scc(n1)c1nc2c([nH]1)cccc2	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Thiacloprid	C10H9N4ClS	HOKKPVIRMVDYPB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}	253.0315	4.159843	1685	N#CN=C1SCCN1Cc1ccc(nc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Thiamethoxam	C8H10N5O3ClS	NWWZPOKUUAIXIW-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}	292.0273	2.35524	1108	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Tricyclazole	C9H7N3S	DQJCHOQLCLEDLL-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}	190.0439	5.514598	2638	Cc1cccc2c1n1cnnc1s2	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenarimol	C17H12N2OCl2	NHOWDZOIZKMVAI-KRWDZBQOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	60	{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}	331.0412	6.876775	2801	Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenbuconazole	C19H17N4Cl	RQDJADAKIFFEKQ-IBGZPJMESA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	9	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}	337.1223	7.045859	3202	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fluquinconazole	C16H8N5OCl2F	IJJVMEJXYNJXOJ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}	376.0173	7.093534	3422	Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Flutriafol	C16H13N3OF2	JWUCHKBSVLQQCO-INIZCTEOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	11	{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}	302.1111	5.240544	1408	Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fuberidazole	C11H8N2O	UYJUZNLFJAWNEZ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}	185.0715	2.456748	1202	c1coc(c1)c1nc2c([nH]1)cccc2	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyproconazole_1	C15H18N3OCl	UFNOUKDBUJZYDE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}	292.122	6.138374	1619	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Cyproconazole_2	C15H18N3OCl	UFNOUKDBUJZYDE-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	4	{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}	292.1225	6.36811	1786	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Diclobutrazol	C15H19N3OCl2	URDNHJIVMYZFRT-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	11	{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}	328.0983	6.830443	2657	Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Difenoconazole	C19H17N3O3Cl2	BQYJATMQXGBDHF-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	13	{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}	406.0727	7.351549	4342	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Diniconazole	C15H17N3OCl2	FBOUIAKEJMZPQG-CQSZACIVSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	52	{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}	326.0832	6.999194	3119	Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Epoxiconazole	C17H13N3OClF	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	12	{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}	330.0806	6.999194	3124	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Etaconazole	C14H15N3O2Cl2	DWRKFAJEBUWTQM-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	10	{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}	328.0626	6.802904	2581	CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ethirimol	C11H19N3O	BBXXLROWFHWFQY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	32	{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}	210.1608	2.246086	1043	CCCCc1c(O)nc(=NCC)[nH]c1C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Hexaconazole	C14H17N3OCl2	STMIIPIFODONDC-AWEZNQCLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	16	{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}	314.0833	6.793731	2543	CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Ipconazole	C18H24N3OCl	QTYCMDBMOLSEAM-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	18	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}	334.1694	7.112235	3476	CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Metconazole	C17H22N3OCl	XWPZUHJBOLQNMN-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	13	{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}	320.1538	7.017605	3161	OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Nuarimol	C17H12N2OClF	SAPGTCDSBGMXCD-KRWDZBQOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	59	{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}	315.0705	6.452959	1883	Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Paclobutrazol	C15H20N3OCl	RMOGWMIKYWRTKW-UONOGXRCSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	22	{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}	294.1362	6.358851	1764	OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Penconazole	C13H15N3Cl2	WKBPZYKAUNRMKP-JTQLQIEISA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}	284.0724	6.747501	2459	CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Propiconazole	C15H17N3O2Cl2	STJLVHWMYQXCPB-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}	342.0777	6.999194	3131	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Tebuconazole	C16H22N3OCl	PXMNMQRDXWABCY-INIZCTEOSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}	308.1532	6.933391	2993	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Tetraconazole	C13H11N3OCl2F4	LQDARGUHUSPFNL-QMMMGPOBSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	6	{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}	372.0302	6.434036	1845	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Triflumizole	C15H15N3OClF3	HSMVPDGQOIQYSR-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	2	{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}	346.094	6.821252	2640	CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Triticonazole	C17H20N3OCl	PPDBOQMNKNNODG-QGZVFWFLSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	59	{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}	318.1369	6.793731	2549	OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spinetoram L	C43H69NO10	KWVYSEWJJXXTEZ-GDMNSMANSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	21	{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}	760.5021	6.970665	3229	CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Emamectin benzoate	C49H75NO13	GCKZANITAMOIAR-XWVCPFKXSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	11	{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}	886.5328	6.999389	3373	CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Fenpropimorph	C20H33NO	RYAUSSKQMZRMAI-ALOPSCKCSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	14	{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}	304.2642	4.613603	1283	CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spirodiclofen	C21H24O4Cl2	DTDSAWVUFPGDMX-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}	411.1127	7.279784	4501	CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spinosad	C41H65NO10	SRJQTHAZUNRMPR-SFGMUSMWSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	24	{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}	732.4695	6.884336	2899	CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spirotetramat	C21H27NO5	CLSVJBIHYWPGQY-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	25	{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}	374.1972	6.637813	1978	CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Spinetoram J	C42H69NO10	GOENIMGKWNZVDA-RWGFPKGXSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	19	{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}	748.4996	6.875065	2785	CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Hydramethylnon	C25H24N4F6	IQVNEKKDSLOHHK-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	48	{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}	495.1986	6.67979	1646	CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Aminocarb_1	C11H16N2O2	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}	209.129	0.8035756	742	CN=C(Oc1ccc(c(c1)C)N(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Aminocarb_2	C11H16N2O2	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}	209.129	1.13997	1198	CN=C(Oc1ccc(c(c1)C)N(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Propamocarb_1	C9H20N2O2	WZZLDXDUQPOXNW-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	2	{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}	189.1603	0.7535679	687	CCCOC(=NCCCN(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Propamocarb_2	C9H20N2O2	WZZLDXDUQPOXNW-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	2	{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}	189.1603	1.081971	1108	CCCOC(=NCCCN(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Formetanate_1	C11H15N3O2	MYPKGPZHHQEODQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	13	{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}	222.1239	0.7730471	711	CN=C(Oc1cccc(c1)N=CN(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Formetanate_2	C11H15N3O2	MYPKGPZHHQEODQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	15	{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}	222.1239	1.13043	1161	CN=C(Oc1cccc(c1)N=CN(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Mexacarbate	C12H18N2O2	YNEVBPNZHBAYOA-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}	223.1443	1.682191	1328	CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Monceren	C19H21N2OCl	OGYFATSSENRIKG-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	5	{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}	329.1426	7.14553	3999	Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Desmedipham	C16H16N2O4	WZJZMXBKUWKXTQ-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	3	{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}	301.1192	6.430396	2271	CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O	Centroid
+[M+H]+	Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)	Phenmedipham	C16H16N2O4	IDOWTHOLJBTAFI-UHFFFAOYSA-N	LC Orbitrap Fusion Tribrid MS	LC-ESI-Orbitrap	ESI+	positive	CC BY-NC	2	{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}	301.1185	6.570995	2458	COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O	Centroid
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/ms_lima_output.msp
--- a/test-data/convert/ms_lima_output.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/convert/ms_lima_output.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,7 +1,7 @@
+NAME: Acephate
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
 SMILES: COP(=O)(N=C(O)C)SC
-NAME: Acephate
 RETENTIONTIME: 1.232997
 PRECURSORMZ: 184.0194
 PRECURSORTYPE: [M+H]+
@@ -24,10 +24,10 @@
 147.94205 1750.0
 173.5094 2353.0
 
+NAME: Carbaryl
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1cccc2)O
-NAME: Carbaryl
 RETENTIONTIME: 5.259445
 PRECURSORMZ: 202.0863
 PRECURSORTYPE: [M+H]+
@@ -35,10 +35,10 @@
 NUM PEAKS: 1
 145.06491 1326147.0
 
+NAME: Dicrotophos
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
-NAME: Dicrotophos
 RETENTIONTIME: 2.025499
 PRECURSORMZ: 238.0844
 PRECURSORTYPE: [M+H]+
@@ -50,10 +50,10 @@
 193.02605 7897744.0
 238.08437 2973124.0
 
+NAME: Dimethoate
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=S)(OC)OC)O
-NAME: Dimethoate
 RETENTIONTIME: 2.866696
 PRECURSORMZ: 230.0072
 PRECURSORTYPE: [M+H]+
@@ -68,10 +68,10 @@
 198.96501 5415933.0
 230.00722 497851.0
 
+NAME: Dimethomorph
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
-NAME: Dimethomorph
 RETENTIONTIME: 7.060486
 PRECURSORMZ: 388.1316
 PRECURSORTYPE: [M+H]+
@@ -100,10 +100,10 @@
 286.03912 483547.0
 301.06311 4060551.0
 
+NAME: Methamidophos
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
 SMILES: COP(=O)(SC)N
-NAME: Methamidophos
 RETENTIONTIME: 1.153307
 PRECURSORMZ: 142.0089
 PRECURSORTYPE: [M+H]+
@@ -114,10 +114,10 @@
 112.01607 2867923.0
 127.99321 75837.0
 
+NAME: Mevinphos
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
-NAME: Mevinphos
 RETENTIONTIME: 2.876307
 PRECURSORMZ: 225.0525
 PRECURSORTYPE: [M+H]+
@@ -128,10 +128,10 @@
 193.02605 1150190.0
 225.05209 101872.0
 
+NAME: Omethoate
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=O)(OC)OC)O
-NAME: Omethoate
 RETENTIONTIME: 1.33423
 PRECURSORMZ: 214.0303
 PRECURSORTYPE: [M+H]+
@@ -143,10 +143,10 @@
 128.97701 47970.0
 142.99275 4310988.0
 
+NAME: Temephos
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
-NAME: Temephos
 RETENTIONTIME: 7.736881
 PRECURSORMZ: 466.9978
 PRECURSORTYPE: [M+H]+
@@ -197,10 +197,10 @@
 357.03922 75786.0
 387.9765 125383.0
 
+NAME: Trichlorfon
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
-NAME: Trichlorfon
 RETENTIONTIME: 2.242985
 PRECURSORMZ: 256.9308
 PRECURSORTYPE: [M+H]+
@@ -211,10 +211,10 @@
 112.99994 32292.0
 127.01563 3150219.0
 
+NAME: Vamidothion
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
-NAME: Vamidothion
 RETENTIONTIME: 2.914602
 PRECURSORMZ: 288.0491
 PRECURSORTYPE: [M+H]+
@@ -224,10 +224,10 @@
 146.06366 10321336.0
 288.04907 1456244.0
 
+NAME: Aldicarb sulfone
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
-NAME: Aldicarb sulfone
 RETENTIONTIME: 1.483623
 PRECURSORMZ: 223.075
 PRECURSORTYPE: [M+H]+
@@ -243,10 +243,10 @@
 223.06381 99297.0
 223.07454 90546.0
 
+NAME: Benfuracarb
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
-NAME: Benfuracarb
 RETENTIONTIME: 7.163228
 PRECURSORMZ: 411.1956
 PRECURSORTYPE: [M+H]+
@@ -275,10 +275,10 @@
 177.03709 172641.0
 195.04765 2265269.0
 
+NAME: Butoxycarboxim
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
-NAME: Butoxycarboxim
 RETENTIONTIME: 1.483623
 PRECURSORMZ: 223.075
 PRECURSORTYPE: [M+H]+
@@ -294,10 +294,10 @@
 223.06381 99297.0
 223.07454 90546.0
 
+NAME: Furathiocarb
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
-NAME: Furathiocarb
 RETENTIONTIME: 7.19165
 PRECURSORMZ: 383.1642
 PRECURSORTYPE: [M+H]+
@@ -353,10 +353,10 @@
 180.02414 213051.0
 195.04765 11849349.0
 
+NAME: Methabenzthiazuron
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
-NAME: Methabenzthiazuron
 RETENTIONTIME: 6.711947
 PRECURSORMZ: 222.0702
 PRECURSORTYPE: [M+H]+
@@ -371,10 +371,10 @@
 163.03316 152108.0
 165.04836 9598566.0
 
+NAME: Tebuthiuron
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
-NAME: Tebuthiuron
 RETENTIONTIME: 4.241355
 PRECURSORMZ: 229.1121
 PRECURSORTYPE: [M+H]+
@@ -390,10 +390,10 @@
 157.06721 6762498.0
 172.09081 12592908.0
 
+NAME: Thidiazuron
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
-NAME: Thidiazuron
 RETENTIONTIME: 4.909884
 PRECURSORMZ: 221.0497
 PRECURSORTYPE: [M+H]+
@@ -407,10 +407,10 @@
 120.04464 76344.0
 127.99126 615346.0
 
+NAME: Ethiofencarb
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
 SMILES: CCSCc1ccccc1OC(=NC)O
-NAME: Ethiofencarb
 RETENTIONTIME: 5.074083
 PRECURSORMZ: 226.09
 PRECURSORTYPE: [M+H]+
@@ -423,10 +423,10 @@
 134.0966 5759.0
 147.93529 2678.0
 
+NAME: Methiocarb
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
-NAME: Methiocarb
 RETENTIONTIME: 6.352629
 PRECURSORMZ: 226.0899
 PRECURSORTYPE: [M+H]+
@@ -437,10 +437,10 @@
 169.06853 4882474.0
 226.08951 145633.0
 
+NAME: Carbofuran
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
-NAME: Carbofuran
 RETENTIONTIME: 4.14677
 PRECURSORMZ: 222.1128
 PRECURSORTYPE: [M+H]+
@@ -457,10 +457,10 @@
 137.05997 448261.0
 147.08089 104307.0
 
+NAME: Chloroxuron
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
-NAME: Chloroxuron
 RETENTIONTIME: 6.824893
 PRECURSORMZ: 291.09
 PRECURSORTYPE: [M+H]+
@@ -501,10 +501,10 @@
 246.03224 40845.0
 249.18484 96150.0
 
+NAME: Chlortoluron
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
-NAME: Chlortoluron
 RETENTIONTIME: 5.193264
 PRECURSORMZ: 213.0795
 PRECURSORTYPE: [M+H]+
@@ -525,10 +525,10 @@
 153.02165 91587.0
 168.02145 83345.0
 
+NAME: Cycluron
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
 SMILES: CN(C(=NC1CCCCCCC1)O)C
-NAME: Cycluron
 RETENTIONTIME: 5.00998
 PRECURSORMZ: 199.1809
 PRECURSORTYPE: [M+H]+
@@ -539,10 +539,10 @@
 147.92079 14411.0
 147.93768 15209.0
 
+NAME: Diethofencarb
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
-NAME: Diethofencarb
 RETENTIONTIME: 6.124817
 PRECURSORMZ: 268.1547
 PRECURSORTYPE: [M+H]+
@@ -556,10 +556,10 @@
 226.10776 6612320.0
 268.15411 115526.0
 
+NAME: Diflubenzuron
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
-NAME: Diflubenzuron
 RETENTIONTIME: 6.959446
 PRECURSORMZ: 311.0396
 PRECURSORTYPE: [M+H]+
@@ -569,10 +569,10 @@
 158.04167 9035608.0
 311.03952 2283440.0
 
+NAME: Diuron
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
-NAME: Diuron
 RETENTIONTIME: 5.711479
 PRECURSORMZ: 233.0248
 PRECURSORTYPE: [M+H]+
@@ -587,10 +587,10 @@
 172.96721 73012.0
 187.96654 38425.0
 
+NAME: Dioxacarb
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
-NAME: Dioxacarb
 RETENTIONTIME: 2.808769
 PRECURSORMZ: 224.092
 PRECURSORTYPE: [M+H]+
@@ -603,10 +603,10 @@
 208.95668 21966.0
 224.12801 18664.0
 
+NAME: Bendiocarb
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
-NAME: Bendiocarb
 RETENTIONTIME: 4.036841
 PRECURSORMZ: 224.092
 PRECURSORTYPE: [M+H]+
@@ -617,10 +617,10 @@
 224.092 50305.0
 224.12801 22894.0
 
+NAME: Fenobucarb
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
 SMILES: CCC(c1ccccc1OC(=NC)O)C
-NAME: Fenobucarb
 RETENTIONTIME: 5.279047
 PRECURSORMZ: 208.1339
 PRECURSORTYPE: [M+H]+
@@ -632,10 +632,10 @@
 208.13309 261671.0
 208.15242 67196.0
 
+NAME: Flufenoxuron
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
-NAME: Flufenoxuron
 RETENTIONTIME: 7.258582
 PRECURSORMZ: 489.044
 PRECURSORTYPE: [M+H]+
@@ -651,10 +651,10 @@
 407.68225 401379.0
 409.68002 103253.0
 
+NAME: Fluometuron
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
-NAME: Fluometuron
 RETENTIONTIME: 4.295248
 PRECURSORMZ: 233.0903
 PRECURSORTYPE: [M+H]+
@@ -675,10 +675,10 @@
 188.03226 109696.0
 192.06305 82452.0
 
+NAME: Forchlorfenuron
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
-NAME: Forchlorfenuron
 RETENTIONTIME: 6.068144
 PRECURSORMZ: 248.0593
 PRECURSORTYPE: [M+H]+
@@ -691,10 +691,10 @@
 137.03458 1954463.0
 155.00107 2962225.0
 
+NAME: 3-Hydroxycarbofuran
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
-NAME: 3-Hydroxycarbofuran
 RETENTIONTIME: 2.534817
 PRECURSORMZ: 238.1075
 PRECURSORTYPE: [M+H]+
@@ -708,10 +708,10 @@
 220.09669 446913.0
 238.10802 398788.0
 
+NAME: Indoxacarb
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
-NAME: Indoxacarb
 RETENTIONTIME: 7.23968
 PRECURSORMZ: 528.0795
 PRECURSORTYPE: [M+H]+
@@ -756,10 +756,10 @@
 219.03232 457473.0
 223.01553 87858.0
 
+NAME: Iprovalicarb
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
-NAME: Iprovalicarb
 RETENTIONTIME: 6.291288
 PRECURSORMZ: 321.218
 PRECURSORTYPE: [M+H]+
@@ -775,10 +775,10 @@
 203.13902 3619220.0
 321.21719 658523.0
 
+NAME: Isoproturon
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
-NAME: Isoproturon
 RETENTIONTIME: 4.953308
 PRECURSORMZ: 207.1494
 PRECURSORTYPE: [M+H]+
@@ -812,10 +812,10 @@
 162.09142 42617.0
 165.10242 74899.0
 
+NAME: Linuron
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
-NAME: Linuron
 RETENTIONTIME: 6.428301
 PRECURSORMZ: 249.0202
 PRECURSORTYPE: [M+H]+
@@ -839,10 +839,10 @@
 182.02429 570846.0
 216.99352 182540.0
 
+NAME: Metobromuron
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
-NAME: Metobromuron
 RETENTIONTIME: 5.555997
 PRECURSORMZ: 259.0081
 PRECURSORTYPE: [M+H]+
@@ -864,10 +864,10 @@
 183.97557 70285.0
 226.98169 352678.0
 
+NAME: Monolinuron
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
-NAME: Monolinuron
 RETENTIONTIME: 5.086284
 PRECURSORMZ: 215.0587
 PRECURSORTYPE: [M+H]+
@@ -890,10 +890,10 @@
 148.06332 1071865.0
 183.03224 448058.0
 
+NAME: Fenoxycarb
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
-NAME: Fenoxycarb
 RETENTIONTIME: 7.007411
 PRECURSORMZ: 302.1392
 PRECURSORTYPE: [M+H]+
@@ -904,10 +904,10 @@
 256.09756 3714539.0
 302.13986 4154405.0
 
+NAME: Fenuron
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
 SMILES: CN(C(=Nc1ccccc1)O)C
-NAME: Fenuron
 RETENTIONTIME: 2.603287
 PRECURSORMZ: 165.1026
 PRECURSORTYPE: [M+H]+
@@ -922,10 +922,10 @@
 105.04477 391134.0
 120.04464 89335.0
 
+NAME: Isoprocarb
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C(C)C)O
-NAME: Isoprocarb
 RETENTIONTIME: 4.552796
 PRECURSORMZ: 194.1181
 PRECURSORTYPE: [M+H]+
@@ -936,10 +936,10 @@
 152.07103 658146.0
 194.11743 393850.0
 
+NAME: Pyraclostrobin
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
-NAME: Pyraclostrobin
 RETENTIONTIME: 7.421628
 PRECURSORMZ: 388.107
 PRECURSORTYPE: [M+H]+
@@ -957,10 +957,10 @@
 357.08807 317478.0
 388.10776 6476718.0
 
+NAME: Siduron_1
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
-NAME: Siduron_1
 RETENTIONTIME: 5.922128
 PRECURSORMZ: 233.1652
 PRECURSORTYPE: [M+H]+
@@ -975,10 +975,10 @@
 120.04464 1602718.0
 137.07117 1760320.0
 
+NAME: Siduron_2
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
-NAME: Siduron_2
 RETENTIONTIME: 6.048454
 PRECURSORMZ: 233.1654
 PRECURSORTYPE: [M+H]+
@@ -993,10 +993,10 @@
 120.04464 414038.0
 137.07117 494688.0
 
+NAME: Thiobencarb
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
-NAME: Thiobencarb
 RETENTIONTIME: 7.094566
 PRECURSORMZ: 258.0717
 PRECURSORTYPE: [M+H]+
@@ -1006,10 +1006,10 @@
 98.99973 585236.0
 125.01533 28327212.0
 
+NAME: Triflumuron
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
-NAME: Triflumuron
 RETENTIONTIME: 6.978649
 PRECURSORMZ: 359.0412
 PRECURSORTYPE: [M+H]+
@@ -1023,10 +1023,10 @@
 156.02116 3353307.0
 178.04784 200379.0
 
+NAME: Propham
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
 SMILES: CC(OC(=Nc1ccccc1)O)C
-NAME: Propham
 RETENTIONTIME: 6.134321
 PRECURSORMZ: 180.1022
 PRECURSORTYPE: [M+H]+
@@ -1046,10 +1046,10 @@
 134.0237 14609.0
 152.0343 3135.0
 
+NAME: Propoxur
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
-NAME: Propoxur
 RETENTIONTIME: 3.894733
 PRECURSORMZ: 210.1129
 PRECURSORTYPE: [M+H]+
@@ -1062,10 +1062,10 @@
 199.97662 26875.0
 210.11256 38244.0
 
+NAME: Neburon
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
-NAME: Neburon
 RETENTIONTIME: 6.834164
 PRECURSORMZ: 275.0721
 PRECURSORTYPE: [M+H]+
@@ -1084,10 +1084,10 @@
 173.50816 20256.0
 187.96652 106090.0
 
+NAME: Pirimicarb
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
-NAME: Pirimicarb
 RETENTIONTIME: 2.886323
 PRECURSORMZ: 239.1508
 PRECURSORTYPE: [M+H]+
@@ -1110,10 +1110,10 @@
 182.12914 1046026.0
 195.16029 68565.0
 
+NAME: Promecarb
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
-NAME: Promecarb
 RETENTIONTIME: 5.65392
 PRECURSORMZ: 208.1339
 PRECURSORTYPE: [M+H]+
@@ -1123,10 +1123,10 @@
 151.1118 3833728.0
 208.13309 173991.0
 
+NAME: Ametryn
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
-NAME: Ametryn
 RETENTIONTIME: 4.38309
 PRECURSORMZ: 228.1282
 PRECURSORTYPE: [M+H]+
@@ -1148,10 +1148,10 @@
 186.08095 4152044.0
 228.12772 94575.0
 
+NAME: Azoxystrobin
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
-NAME: Azoxystrobin
 RETENTIONTIME: 6.9269
 PRECURSORMZ: 404.1249
 PRECURSORTYPE: [M+H]+
@@ -1204,10 +1204,10 @@
 344.10461 2718360.0
 372.10004 167044.0
 
+NAME: Benalaxyl
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
-NAME: Benalaxyl
 RETENTIONTIME: 7.079875
 PRECURSORMZ: 326.1756
 PRECURSORTYPE: [M+H]+
@@ -1222,10 +1222,10 @@
 133.08878 546024.0
 148.11217 23207426.0
 
+NAME: Boscalid
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
-NAME: Boscalid
 RETENTIONTIME: 6.811709
 PRECURSORMZ: 343.0408
 PRECURSORTYPE: [M+H]+
@@ -1259,10 +1259,10 @@
 306.05643 72921.0
 307.06335 2958245.0
 
+NAME: Carbetamide
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
-NAME: Carbetamide
 RETENTIONTIME: 3.923062
 PRECURSORMZ: 237.1238
 PRECURSORTYPE: [M+H]+
@@ -1281,10 +1281,10 @@
 237.09068 314588.0
 237.12401 187935.0
 
+NAME: Carfentrazone ethyl
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
-NAME: Carfentrazone ethyl
 RETENTIONTIME: 6.898515
 PRECURSORMZ: 412.045
 PRECURSORTYPE: [M+H]+
@@ -1366,10 +1366,10 @@
 338.00775 410316.0
 345.99677 2618042.0
 
+NAME: Chlorantraniliprole
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
-NAME: Chlorantraniliprole
 RETENTIONTIME: 6.589343
 PRECURSORMZ: 481.9785
 PRECURSORTYPE: [M+H]+
@@ -1380,10 +1380,10 @@
 463.96796 71876.0
 481.97949 1501231.0
 
+NAME: Clofentezine
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
-NAME: Clofentezine
 RETENTIONTIME: 7.397017
 PRECURSORMZ: 303.0207
 PRECURSORTYPE: [M+H]+
@@ -1395,10 +1395,10 @@
 130.04021 2783936.0
 138.01057 2494447.0
 
+NAME: Cyprodinil
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
-NAME: Cyprodinil
 RETENTIONTIME: 6.669806
 PRECURSORMZ: 226.1346
 PRECURSORTYPE: [M+H]+
@@ -1473,10 +1473,10 @@
 224.1181 912227.0
 226.13422 16374867.0
 
+NAME: Cyromazine_1
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
-NAME: Cyromazine_1
 RETENTIONTIME: 0.7250975
 PRECURSORMZ: 167.1043
 PRECURSORTYPE: [M+H]+
@@ -1492,10 +1492,10 @@
 151.07292 35146.0
 167.10403 54669.0
 
+NAME: Cyromazine_2
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
-NAME: Cyromazine_2
 RETENTIONTIME: 1.057777
 PRECURSORMZ: 167.1043
 PRECURSORTYPE: [M+H]+
@@ -1514,10 +1514,10 @@
 155.01868 3272.0
 167.10403 33800.0
 
+NAME: Dimoxystrobin
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
-NAME: Dimoxystrobin
 RETENTIONTIME: 7.042906
 PRECURSORMZ: 327.1716
 PRECURSORTYPE: [M+H]+
@@ -1549,10 +1549,10 @@
 222.10396 66419.0
 223.09956 719508.0
 
+NAME: Fenazaquin
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
-NAME: Fenazaquin
 RETENTIONTIME: 7.977267
 PRECURSORMZ: 307.1813
 PRECURSORTYPE: [M+H]+
@@ -1573,10 +1573,10 @@
 147.05551 4215618.0
 161.13255 3701806.0
 
+NAME: Fenhexamid
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
-NAME: Fenhexamid
 RETENTIONTIME: 6.679342
 PRECURSORMZ: 302.0717
 PRECURSORTYPE: [M+H]+
@@ -1589,10 +1589,10 @@
 177.98218 162637.0
 302.0708 49250.0
 
+NAME: Fenpyroximate
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
-NAME: Fenpyroximate
 RETENTIONTIME: 7.825895
 PRECURSORMZ: 422.2081
 PRECURSORTYPE: [M+H]+
@@ -1689,10 +1689,10 @@
 231.10078 772223.0
 366.14682 271014.0
 
+NAME: Flonicamid
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
-NAME: Flonicamid
 RETENTIONTIME: 1.603478
 PRECURSORMZ: 230.054
 PRECURSORTYPE: [M+H]+
@@ -1721,10 +1721,10 @@
 183.0369 1014810.0
 203.04269 761411.0
 
+NAME: Fluoxastrobin
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
-NAME: Fluoxastrobin
 RETENTIONTIME: 7.061409
 PRECURSORMZ: 459.0882
 PRECURSORTYPE: [M+H]+
@@ -1816,10 +1816,10 @@
 367.03973 216560.0
 383.03424 104628.0
 
+NAME: Flutolanil
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
-NAME: Flutolanil
 RETENTIONTIME: 6.193638
 PRECURSORMZ: 324.1214
 PRECURSORTYPE: [M+H]+
@@ -1838,10 +1838,10 @@
 242.06139 15929322.0
 262.06796 878870.0
 
+NAME: Furalaxyl
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
-NAME: Furalaxyl
 RETENTIONTIME: 6.193638
 PRECURSORMZ: 302.1392
 PRECURSORTYPE: [M+H]+
@@ -1849,10 +1849,10 @@
 NUM PEAKS: 1
 95.01299 22120298.0
 
+NAME: Imazalil
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
-NAME: Imazalil
 RETENTIONTIME: 3.913752
 PRECURSORMZ: 297.0566
 PRECURSORTYPE: [M+H]+
@@ -1876,10 +1876,10 @@
 200.98682 142186.0
 255.00883 411510.0
 
+NAME: Imidacloprid
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
-NAME: Imidacloprid
 RETENTIONTIME: 3.079668
 PRECURSORMZ: 256.0602
 PRECURSORTYPE: [M+H]+
@@ -1922,10 +1922,10 @@
 209.05724 1316587.0
 209.05885 3531093.0
 
+NAME: Mandipropamid
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
-NAME: Mandipropamid
 RETENTIONTIME: 6.964275
 PRECURSORMZ: 412.1314
 PRECURSORTYPE: [M+H]+
@@ -1937,10 +1937,10 @@
 412.04471 215694.0
 412.13226 2828841.0
 
+NAME: Mepanipyrim
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
-NAME: Mepanipyrim
 RETENTIONTIME: 6.936112
 PRECURSORMZ: 224.1185
 PRECURSORTYPE: [M+H]+
@@ -2049,10 +2049,10 @@
 223.11121 2054946.0
 224.119 13923746.0
 
+NAME: Dinotefuran
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
-NAME: Dinotefuran
 RETENTIONTIME: 1.502809
 PRECURSORMZ: 203.1141
 PRECURSORTYPE: [M+H]+
@@ -2072,10 +2072,10 @@
 173.11627 46987.0
 203.11415 399504.0
 
+NAME: Metaflumizone
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
-NAME: Metaflumizone
 RETENTIONTIME: 7.19479
 PRECURSORMZ: 507.1251
 PRECURSORTYPE: [M+H]+
@@ -2115,10 +2115,10 @@
 288.0871 575359.0
 330.08609 207585.0
 
+NAME: Metalaxyl
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
-NAME: Metalaxyl
 RETENTIONTIME: 5.550616
 PRECURSORMZ: 280.1547
 PRECURSORTYPE: [M+H]+
@@ -2149,10 +2149,10 @@
 192.13879 614235.0
 220.13348 136200.0
 
+NAME: Myclobutanil
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
-NAME: Myclobutanil
 RETENTIONTIME: 6.259462
 PRECURSORMZ: 289.1221
 PRECURSORTYPE: [M+H]+
@@ -2177,10 +2177,10 @@
 175.03131 41390.0
 178.04208 93247.0
 
+NAME: Oxadixyl
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
-NAME: Oxadixyl
 RETENTIONTIME: 4.402048
 PRECURSORMZ: 279.1344
 PRECURSORTYPE: [M+H]+
@@ -2194,10 +2194,10 @@
 219.11325 4470994.0
 279.13367 216370.0
 
+NAME: Prochloraz
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
-NAME: Prochloraz
 RETENTIONTIME: 7.089308
 PRECURSORMZ: 376.0388
 PRECURSORTYPE: [M+H]+
@@ -2207,10 +2207,10 @@
 308.00125 53942956.0
 376.03964 3704219.0
 
+NAME: Prometon_1
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometon_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2233,10 +2233,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Prometon_2
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometon_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2265,10 +2265,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Pymetrozine
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
-NAME: Pymetrozine
 RETENTIONTIME: 1.373368
 PRECURSORMZ: 218.1044
 PRECURSORTYPE: [M+H]+
@@ -2277,10 +2277,10 @@
 96.04461 383408.0
 105.04506 15166273.0
 
+NAME: Pyracarbolid
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
-NAME: Pyracarbolid
 RETENTIONTIME: 4.72542
 PRECURSORMZ: 218.1182
 PRECURSORTYPE: [M+H]+
@@ -2295,10 +2295,10 @@
 115.03907 949155.0
 125.05998 14590636.0
 
+NAME: Pyrimethanil
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
-NAME: Pyrimethanil
 RETENTIONTIME: 5.598423
 PRECURSORMZ: 200.1186
 PRECURSORTYPE: [M+H]+
@@ -2348,10 +2348,10 @@
 199.11044 154902.0
 200.11862 13352280.0
 
+NAME: Pyriproxyfen
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
-NAME: Pyriproxyfen
 RETENTIONTIME: 7.483148
 PRECURSORMZ: 322.1441
 PRECURSORTYPE: [M+H]+
@@ -2379,10 +2379,10 @@
 194.07315 653455.0
 199.07576 804230.0
 
+NAME: Mepronil
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
-NAME: Mepronil
 RETENTIONTIME: 6.63015
 PRECURSORMZ: 270.1492
 PRECURSORTYPE: [M+H]+
@@ -2397,10 +2397,10 @@
 119.0592 353581.0
 136.03949 166339.0
 
+NAME: Spiroxamine_2
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
-NAME: Spiroxamine_2
 RETENTIONTIME: 4.628222
 PRECURSORMZ: 298.2747
 PRECURSORTYPE: [M+H]+
@@ -2411,10 +2411,10 @@
 126.12786 286929.0
 144.13857 10367585.0
 
+NAME: Tebufenpyrad
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
-NAME: Tebufenpyrad
 RETENTIONTIME: 7.223254
 PRECURSORMZ: 334.1692
 PRECURSORTYPE: [M+H]+
@@ -2438,10 +2438,10 @@
 200.05861 396435.0
 334.16821 933979.0
 
+NAME: Terbumeton_1
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
-NAME: Terbumeton_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2464,10 +2464,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Terbumeton_2
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
-NAME: Terbumeton_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2496,10 +2496,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Triadimefon
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
-NAME: Triadimefon
 RETENTIONTIME: 6.495691
 PRECURSORMZ: 294.101
 PRECURSORTYPE: [M+H]+
@@ -2540,10 +2540,10 @@
 190.09877 46793.0
 197.073 124633.0
 
+NAME: Trifloxystrobin
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
-NAME: Trifloxystrobin
 RETENTIONTIME: 7.117416
 PRECURSORMZ: 409.1378
 PRECURSORTYPE: [M+H]+
@@ -2570,10 +2570,10 @@
 186.05302 16153518.0
 206.08214 362046.0
 
+NAME: Zoxamide
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
-NAME: Zoxamide
 RETENTIONTIME: 7.042906
 PRECURSORMZ: 336.0327
 PRECURSORTYPE: [M+H]+
@@ -2587,10 +2587,10 @@
 186.98138 1310863.0
 203.99802 105210.0
 
+NAME: Quinoxyfen
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
-NAME: Quinoxyfen
 RETENTIONTIME: 7.693292
 PRECURSORMZ: 308.0046
 PRECURSORTYPE: [M+H]+
@@ -2625,10 +2625,10 @@
 287.99789 1053238.0
 308.00415 16622164.0
 
+NAME: Rotenone
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
-NAME: Rotenone
 RETENTIONTIME: 7.674882
 PRECURSORMZ: 395.1498
 PRECURSORTYPE: [M+H]+
@@ -2753,10 +2753,10 @@
 349.10764 9303.0
 377.13797 5836.0
 
+NAME: Secbumeton_1
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
-NAME: Secbumeton_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2779,10 +2779,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Secbumeton_2
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
-NAME: Secbumeton_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2811,10 +2811,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Spiroxamine_1
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
-NAME: Spiroxamine_1
 RETENTIONTIME: 4.508498
 PRECURSORMZ: 298.2746
 PRECURSORTYPE: [M+H]+
@@ -2825,10 +2825,10 @@
 126.12786 85740.0
 144.13857 3215019.0
 
+NAME: Acibenzolar-S-methyl
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
 SMILES: CSC(=O)c1cccc2c1snn2
-NAME: Acibenzolar-S-methyl
 RETENTIONTIME: 7.209623
 PRECURSORMZ: 210.9997
 PRECURSORTYPE: [M+H]+
@@ -2854,10 +2854,10 @@
 167.97003 464522.0
 210.99977 327401.0
 
+NAME: Bupirimate
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
-NAME: Bupirimate
 RETENTIONTIME: 6.076324
 PRECURSORMZ: 317.1649
 PRECURSORTYPE: [M+H]+
@@ -2919,10 +2919,10 @@
 262.08615 349666.0
 272.10626 143082.0
 
+NAME: Buprofezin
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
-NAME: Buprofezin
 RETENTIONTIME: 7.028851
 PRECURSORMZ: 306.1638
 PRECURSORTYPE: [M+H]+
@@ -2936,10 +2936,10 @@
 145.04333 786651.0
 208.05412 1036458.0
 
+NAME: Carboxin
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
-NAME: Carboxin
 RETENTIONTIME: 5.514598
 PRECURSORMZ: 236.0745
 PRECURSORTYPE: [M+H]+
@@ -2967,10 +2967,10 @@
 165.02444 140508.0
 166.03207 97516.0
 
+NAME: Clethodim_1
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
-NAME: Clethodim_1
 RETENTIONTIME: 6.687163
 PRECURSORMZ: 360.1401
 PRECURSORTYPE: [M+H]+
@@ -3070,10 +3070,10 @@
 212.11047 16431.0
 240.10542 8682.0
 
+NAME: Clethodim_2
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
-NAME: Clethodim_2
 RETENTIONTIME: 7.277172
 PRECURSORMZ: 360.1401
 PRECURSORTYPE: [M+H]+
@@ -3148,10 +3148,10 @@
 212.11047 103531.0
 240.10542 87328.0
 
+NAME: Clothianidin
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
-NAME: Clothianidin
 RETENTIONTIME: 2.767634
 PRECURSORMZ: 250.0162
 PRECURSORTYPE: [M+H]+
@@ -3170,10 +3170,10 @@
 220.01871 34828.0
 250.01668 782407.0
 
+NAME: Cyazofamid
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
-NAME: Cyazofamid
 RETENTIONTIME: 6.824718
 PRECURSORMZ: 325.0526
 PRECURSORTYPE: [M+H]+
@@ -3194,10 +3194,10 @@
 325.14325 121241.0
 325.23611 85648.0
 
+NAME: Ethiprole
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
-NAME: Ethiprole
 RETENTIONTIME: 5.828761
 PRECURSORMZ: 396.991
 PRECURSORTYPE: [M+H]+
@@ -3215,10 +3215,10 @@
 323.93817 233169.0
 350.94952 1933706.0
 
+NAME: Ethofumesate
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
-NAME: Ethofumesate
 RETENTIONTIME: 6.01901
 PRECURSORMZ: 287.0957
 PRECURSORTYPE: [M+H]+
@@ -3235,10 +3235,10 @@
 277.07498 105295.0
 287.09497 1000737.0
 
+NAME: Fenamidone
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
-NAME: Fenamidone
 RETENTIONTIME: 6.626915
 PRECURSORMZ: 312.1172
 PRECURSORTYPE: [M+H]+
@@ -3268,10 +3268,10 @@
 236.11884 5452674.0
 237.04855 688489.0
 
+NAME: Fipronil
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
-NAME: Fipronil
 RETENTIONTIME: 6.367518
 PRECURSORMZ: 436.9474
 PRECURSORTYPE: [M+H]+
@@ -3322,10 +3322,10 @@
 350.94775 6206.0
 367.95102 6446.0
 
+NAME: Flufenacet
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
-NAME: Flufenacet
 RETENTIONTIME: 6.476889
 PRECURSORMZ: 364.0744
 PRECURSORTYPE: [M+H]+
@@ -3337,10 +3337,10 @@
 194.09782 19271964.0
 364.07422 2107439.0
 
+NAME: Hexythiazox
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
-NAME: Hexythiazox
 RETENTIONTIME: 7.46046
 PRECURSORMZ: 353.1096
 PRECURSORTYPE: [M+H]+
@@ -3365,10 +3365,10 @@
 210.01369 101590.0
 228.02509 203533.0
 
+NAME: Mefenacet
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
-NAME: Mefenacet
 RETENTIONTIME: 7.143147
 PRECURSORMZ: 299.0857
 PRECURSORTYPE: [M+H]+
@@ -3385,10 +3385,10 @@
 148.0759 2833957.0
 152.01669 272045.0
 
+NAME: Mesotrione
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
-NAME: Mesotrione
 RETENTIONTIME: 4.438974
 PRECURSORMZ: 340.0492
 PRECURSORTYPE: [M+H]+
@@ -3416,10 +3416,10 @@
 293.04776 19676.0
 294.05606 18376.0
 
+NAME: Methoprotryne
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
-NAME: Methoprotryne
 RETENTIONTIME: 4.953537
 PRECURSORMZ: 272.1545
 PRECURSORTYPE: [M+H]+
@@ -3441,10 +3441,10 @@
 230.10741 452827.0
 240.1284 1276547.0
 
+NAME: Metribuzin
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
-NAME: Metribuzin
 RETENTIONTIME: 4.458099
 PRECURSORMZ: 215.0965
 PRECURSORTYPE: [M+H]+
@@ -3513,10 +3513,10 @@
 187.10153 1851092.0
 215.09644 112225.0
 
+NAME: Prometryne
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometryne
 RETENTIONTIME: 4.990861
 PRECURSORMZ: 242.1439
 PRECURSORTYPE: [M+H]+
@@ -3538,10 +3538,10 @@
 186.08095 16656961.0
 200.09659 2036050.0
 
+NAME: Pyridaben
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
-NAME: Pyridaben
 RETENTIONTIME: 7.556859
 PRECURSORMZ: 365.1459
 PRECURSORTYPE: [M+H]+
@@ -3551,10 +3551,10 @@
 309.0834 39061400.0
 365.14478 6893662.0
 
+NAME: Simetryn
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
-NAME: Simetryn
 RETENTIONTIME: 3.75983
 PRECURSORMZ: 214.1124
 PRECURSORTYPE: [M+H]+
@@ -3573,10 +3573,10 @@
 186.08095 411980.0
 214.11266 506708.0
 
+NAME: Sulfentrazone
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
-NAME: Sulfentrazone
 RETENTIONTIME: 4.825635
 PRECURSORMZ: 386.99
 PRECURSORTYPE: [M+H]+
@@ -3631,10 +3631,10 @@
 308.00412 68794.0
 336.99271 19232.0
 
+NAME: Terbutryn
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
-NAME: Terbutryn
 RETENTIONTIME: 4.990861
 PRECURSORMZ: 242.1439
 PRECURSORTYPE: [M+H]+
@@ -3656,10 +3656,10 @@
 186.08095 16656961.0
 200.09659 2036050.0
 
+NAME: Thiabendazole
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
-NAME: Thiabendazole
 RETENTIONTIME: 2.44406
 PRECURSORMZ: 202.0437
 PRECURSORTYPE: [M+H]+
@@ -3673,10 +3673,10 @@
 175.03255 9873992.0
 202.04396 3731232.0
 
+NAME: Thiacloprid
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
-NAME: Thiacloprid
 RETENTIONTIME: 4.159843
 PRECURSORMZ: 253.0315
 PRECURSORTYPE: [M+H]+
@@ -3689,10 +3689,10 @@
 126.01085 11655971.0
 144.02113 633179.0
 
+NAME: Thiamethoxam
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
-NAME: Thiamethoxam
 RETENTIONTIME: 2.35524
 PRECURSORMZ: 292.0273
 PRECURSORTYPE: [M+H]+
@@ -3709,10 +3709,10 @@
 248.02554 112237.0
 292.02722 584625.0
 
+NAME: Tricyclazole
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
 SMILES: Cc1cccc2c1n1cnnc1s2
-NAME: Tricyclazole
 RETENTIONTIME: 5.514598
 PRECURSORMZ: 190.0439
 PRECURSORTYPE: [M+H]+
@@ -3729,10 +3729,10 @@
 163.03258 14491751.0
 190.04391 4390148.0
 
+NAME: Fenarimol
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
-NAME: Fenarimol
 RETENTIONTIME: 6.876775
 PRECURSORMZ: 331.0412
 PRECURSORTYPE: [M+H]+
@@ -3799,10 +3799,10 @@
 278.06161 515869.0
 279.06857 114232.0
 
+NAME: Fenbuconazole
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
-NAME: Fenbuconazole
 RETENTIONTIME: 7.045859
 PRECURSORMZ: 337.1223
 PRECURSORTYPE: [M+H]+
@@ -3818,10 +3818,10 @@
 155.06064 335216.0
 163.0309 736285.0
 
+NAME: Fluquinconazole
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
-NAME: Fluquinconazole
 RETENTIONTIME: 7.093534
 PRECURSORMZ: 376.0173
 PRECURSORTYPE: [M+H]+
@@ -3850,10 +3850,10 @@
 349.00613 731296.0
 349.98984 271485.0
 
+NAME: Flutriafol
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
-NAME: Flutriafol
 RETENTIONTIME: 5.240544
 PRECURSORMZ: 302.1111
 PRECURSORTYPE: [M+H]+
@@ -3871,10 +3871,10 @@
 214.05884 311976.0
 215.0668 353163.0
 
+NAME: Fuberidazole
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
-NAME: Fuberidazole
 RETENTIONTIME: 2.456748
 PRECURSORMZ: 185.0715
 PRECURSORTYPE: [M+H]+
@@ -3896,10 +3896,10 @@
 157.07619 39653584.0
 185.0714 6790632.0
 
+NAME: Cyproconazole_1
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
-NAME: Cyproconazole_1
 RETENTIONTIME: 6.138374
 PRECURSORMZ: 292.122
 PRECURSORTYPE: [M+H]+
@@ -3910,10 +3910,10 @@
 138.99483 329090.0
 139.00581 166501.0
 
+NAME: Cyproconazole_2
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
-NAME: Cyproconazole_2
 RETENTIONTIME: 6.36811
 PRECURSORMZ: 292.1225
 PRECURSORTYPE: [M+H]+
@@ -3924,10 +3924,10 @@
 138.99483 403028.0
 139.00581 198856.0
 
+NAME: Diclobutrazol
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
-NAME: Diclobutrazol
 RETENTIONTIME: 6.830443
 PRECURSORMZ: 328.0983
 PRECURSORTYPE: [M+H]+
@@ -3945,10 +3945,10 @@
 190.96622 746907.0
 199.00793 579087.0
 
+NAME: Difenoconazole
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
-NAME: Difenoconazole
 RETENTIONTIME: 7.351549
 PRECURSORMZ: 406.0727
 PRECURSORTYPE: [M+H]+
@@ -3968,10 +3968,10 @@
 251.0031 32513990.0
 264.98291 3756956.0
 
+NAME: Diniconazole
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
-NAME: Diniconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 326.0832
 PRECURSORTYPE: [M+H]+
@@ -4030,10 +4030,10 @@
 270.01987 48934.0
 278.02554 102202.0
 
+NAME: Epoxiconazole
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
-NAME: Epoxiconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 330.0806
 PRECURSORTYPE: [M+H]+
@@ -4052,10 +4052,10 @@
 138.99483 468356.0
 141.01048 1219612.0
 
+NAME: Etaconazole
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
-NAME: Etaconazole
 RETENTIONTIME: 6.802904
 PRECURSORMZ: 328.0626
 PRECURSORTYPE: [M+H]+
@@ -4072,10 +4072,10 @@
 190.96622 527039.0
 199.00793 567443.0
 
+NAME: Ethirimol
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
-NAME: Ethirimol
 RETENTIONTIME: 2.246086
 PRECURSORMZ: 210.1608
 PRECURSORTYPE: [M+H]+
@@ -4114,10 +4114,10 @@
 193.13402 1554662.0
 210.15997 2414378.0
 
+NAME: Hexaconazole
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
-NAME: Hexaconazole
 RETENTIONTIME: 6.793731
 PRECURSORMZ: 314.0833
 PRECURSORTYPE: [M+H]+
@@ -4140,10 +4140,10 @@
 184.99236 690533.0
 188.98734 151249.0
 
+NAME: Ipconazole
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
-NAME: Ipconazole
 RETENTIONTIME: 7.112235
 PRECURSORMZ: 334.1694
 PRECURSORTYPE: [M+H]+
@@ -4168,10 +4168,10 @@
 177.04655 269267.0
 191.06258 291856.0
 
+NAME: Metconazole
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
-NAME: Metconazole
 RETENTIONTIME: 7.017605
 PRECURSORMZ: 320.1538
 PRECURSORTYPE: [M+H]+
@@ -4191,10 +4191,10 @@
 177.04655 645875.0
 191.06258 194319.0
 
+NAME: Nuarimol
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
-NAME: Nuarimol
 RETENTIONTIME: 6.452959
 PRECURSORMZ: 315.0705
 PRECURSORTYPE: [M+H]+
@@ -4260,10 +4260,10 @@
 269.04013 16405.0
 270.04846 16960.0
 
+NAME: Paclobutrazol
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
-NAME: Paclobutrazol
 RETENTIONTIME: 6.358851
 PRECURSORMZ: 294.1362
 PRECURSORTYPE: [M+H]+
@@ -4292,10 +4292,10 @@
 165.04663 986782.0
 173.50876 86407.0
 
+NAME: Penconazole
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
-NAME: Penconazole
 RETENTIONTIME: 6.747501
 PRECURSORMZ: 284.0724
 PRECURSORTYPE: [M+H]+
@@ -4307,10 +4307,10 @@
 158.97626 62049868.0
 172.99223 3885430.0
 
+NAME: Propiconazole
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
-NAME: Propiconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 342.0777
 PRECURSORTYPE: [M+H]+
@@ -4322,10 +4322,10 @@
 186.97108 391981.0
 190.96622 431621.0
 
+NAME: Tebuconazole
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
-NAME: Tebuconazole
 RETENTIONTIME: 6.933391
 PRECURSORMZ: 308.1532
 PRECURSORTYPE: [M+H]+
@@ -4347,10 +4347,10 @@
 165.04663 474739.0
 179.0621 93619.0
 
+NAME: Tetraconazole
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
-NAME: Tetraconazole
 RETENTIONTIME: 6.434036
 PRECURSORMZ: 372.0302
 PRECURSORTYPE: [M+H]+
@@ -4363,10 +4363,10 @@
 176.96693 301907.0
 184.99236 249943.0
 
+NAME: Triflumizole
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
-NAME: Triflumizole
 RETENTIONTIME: 6.821252
 PRECURSORMZ: 346.094
 PRECURSORTYPE: [M+H]+
@@ -4375,10 +4375,10 @@
 278.05542 29552484.0
 346.09351 955540.0
 
+NAME: Triticonazole
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
-NAME: Triticonazole
 RETENTIONTIME: 6.793731
 PRECURSORMZ: 318.1369
 PRECURSORTYPE: [M+H]+
@@ -4444,10 +4444,10 @@
 191.06258 581232.0
 196.12456 74697.0
 
+NAME: Spinetoram L
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
-NAME: Spinetoram L
 RETENTIONTIME: 6.970665
 PRECURSORMZ: 760.5021
 PRECURSORTYPE: [M+H]+
@@ -4475,10 +4475,10 @@
 211.11166 121662.0
 213.09132 89441.0
 
+NAME: Emamectin benzoate
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
-NAME: Emamectin benzoate
 RETENTIONTIME: 6.999389
 PRECURSORMZ: 886.5328
 PRECURSORTYPE: [M+H]+
@@ -4496,10 +4496,10 @@
 158.11794 18414448.0
 173.50876 230972.0
 
+NAME: Fenpropimorph
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
-NAME: Fenpropimorph
 RETENTIONTIME: 4.613603
 PRECURSORMZ: 304.2642
 PRECURSORTYPE: [M+H]+
@@ -4520,10 +4520,10 @@
 161.13254 881881.0
 304.26379 2555976.0
 
+NAME: Spirodiclofen
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
-NAME: Spirodiclofen
 RETENTIONTIME: 7.279784
 PRECURSORMZ: 411.1127
 PRECURSORTYPE: [M+H]+
@@ -4533,10 +4533,10 @@
 313.03952 12618725.0
 411.11246 2380661.0
 
+NAME: Spinosad
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
-NAME: Spinosad
 RETENTIONTIME: 6.884336
 PRECURSORMZ: 732.4695
 PRECURSORTYPE: [M+H]+
@@ -4567,10 +4567,10 @@
 201.0916 354498.0
 225.09103 339682.0
 
+NAME: Spirotetramat
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
-NAME: Spirotetramat
 RETENTIONTIME: 6.637813
 PRECURSORMZ: 374.1972
 PRECURSORTYPE: [M+H]+
@@ -4602,10 +4602,10 @@
 270.14972 5260680.0
 302.17508 467268.0
 
+NAME: Spinetoram J
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
-NAME: Spinetoram J
 RETENTIONTIME: 6.875065
 PRECURSORMZ: 748.4996
 PRECURSORTYPE: [M+H]+
@@ -4631,10 +4631,10 @@
 203.10715 581698.0
 217.12222 236328.0
 
+NAME: Hydramethylnon
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
-NAME: Hydramethylnon
 RETENTIONTIME: 6.67979
 PRECURSORMZ: 495.1986
 PRECURSORTYPE: [M+H]+
@@ -4689,10 +4689,10 @@
 368.08932 5815862.0
 495.20059 2433116.0
 
+NAME: Aminocarb_1
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
-NAME: Aminocarb_1
 RETENTIONTIME: 0.8035756
 PRECURSORMZ: 209.129
 PRECURSORTYPE: [M+H]+
@@ -4704,10 +4704,10 @@
 137.08363 8823033.0
 152.10725 186336.0
 
+NAME: Aminocarb_2
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
-NAME: Aminocarb_2
 RETENTIONTIME: 1.13997
 PRECURSORMZ: 209.129
 PRECURSORTYPE: [M+H]+
@@ -4719,10 +4719,10 @@
 137.08363 12201258.0
 152.10725 242082.0
 
+NAME: Propamocarb_1
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
-NAME: Propamocarb_1
 RETENTIONTIME: 0.7535679
 PRECURSORMZ: 189.1603
 PRECURSORTYPE: [M+H]+
@@ -4731,10 +4731,10 @@
 86.0966 201548.0
 102.05516 5038638.0
 
+NAME: Propamocarb_2
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
-NAME: Propamocarb_2
 RETENTIONTIME: 1.081971
 PRECURSORMZ: 189.1603
 PRECURSORTYPE: [M+H]+
@@ -4743,10 +4743,10 @@
 86.0966 107829.0
 102.05516 2507023.0
 
+NAME: Formetanate_1
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
-NAME: Formetanate_1
 RETENTIONTIME: 0.7730471
 PRECURSORMZ: 222.1239
 PRECURSORTYPE: [M+H]+
@@ -4766,10 +4766,10 @@
 200.05632 2056.0
 208.52768 2170.0
 
+NAME: Formetanate_2
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
-NAME: Formetanate_2
 RETENTIONTIME: 1.13043
 PRECURSORMZ: 222.1239
 PRECURSORTYPE: [M+H]+
@@ -4791,10 +4791,10 @@
 164.95049 3848.0
 165.1024 263802.0
 
+NAME: Mexacarbate
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
-NAME: Mexacarbate
 RETENTIONTIME: 1.682191
 PRECURSORMZ: 223.1443
 PRECURSORTYPE: [M+H]+
@@ -4806,10 +4806,10 @@
 151.09932 54847764.0
 166.12282 1541928.0
 
+NAME: Monceren
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
-NAME: Monceren
 RETENTIONTIME: 7.14553
 PRECURSORMZ: 329.1426
 PRECURSORTYPE: [M+H]+
@@ -4821,10 +4821,10 @@
 125.01307 512150.0
 125.01532 37442116.0
 
+NAME: Desmedipham
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
-NAME: Desmedipham
 RETENTIONTIME: 6.430396
 PRECURSORMZ: 301.1192
 PRECURSORTYPE: [M+H]+
@@ -4834,10 +4834,10 @@
 154.04993 1002798.0
 182.08162 6480130.0
 
+NAME: Phenmedipham
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
-NAME: Phenmedipham
 RETENTIONTIME: 6.570995
 PRECURSORMZ: 301.1185
 PRECURSORTYPE: [M+H]+
diff -r 9e83636da9d3 -r 50836782d36f test-data/convert/msp_out.msp
--- a/test-data/convert/msp_out.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/convert/msp_out.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Acephate
 SCANNUMBER: 1161
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -10,30 +11,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Acephate
 RETENTION_TIME: 1.232997
 PRECURSOR_MZ: 184.0194
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.09368    1128.0
-93.11512    1241.0
-95.10279    1118.0
-101.31465   1152.0
-102.90688   1322.0
-103.98039   1201.0
-112.01607   12289.0
-112.99994   38027.0
-115.00399   1634.0
-124.98121   922.0
-128.97701   9208.0
-132.57193   1350.0
-135.84808   1428.0
-142.99275   16419.0
-147.94205   1750.0
-173.5094    2353.0
-
+90.09368	1128.0
+93.11512	1241.0
+95.10279	1118.0
+101.31465	1152.0
+102.90688	1322.0
+103.98039	1201.0
+112.01607	12289.0
+112.99994	38027.0
+115.00399	1634.0
+124.98121	922.0
+128.97701	9208.0
+132.57193	1350.0
+135.84808	1428.0
+142.99275	16419.0
+147.94205	1750.0
+173.5094	2353.0
+
+COMPOUND_NAME: Carbaryl
 SCANNUMBER: 2257
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -46,15 +47,15 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Carbaryl
 RETENTION_TIME: 5.259445
 PRECURSOR_MZ: 202.0863
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-145.06491   1326147.0
-
+145.06491	1326147.0
+
+COMPOUND_NAME: Dicrotophos
 SCANNUMBER: 1516
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -67,19 +68,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dicrotophos
 RETENTION_TIME: 2.025499
 PRECURSOR_MZ: 238.0844
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-112.074     102027.0
-112.07591   9070987.0
-127.01563   3230337.0
-193.02605   7897744.0
-238.08437   2973124.0
-
+112.074	102027.0
+112.07591	9070987.0
+127.01563	3230337.0
+193.02605	7897744.0
+238.08437	2973124.0
+
+COMPOUND_NAME: Dimethoate
 SCANNUMBER: 1865
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -92,22 +93,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dimethoate
 RETENTION_TIME: 2.866696
 PRECURSOR_MZ: 230.0072
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-88.0219     548446.0
-124.98233   183861.0
-142.99275   722053.0
-156.95422   80792.0
-170.97      1426256.0
-197.98123   240915.0
-198.96501   5415933.0
-230.00722   497851.0
-
+88.0219	548446.0
+124.98233	183861.0
+142.99275	722053.0
+156.95422	80792.0
+170.97	1426256.0
+197.98123	240915.0
+198.96501	5415933.0
+230.00722	497851.0
+
+COMPOUND_NAME: Dimethomorph
 SCANNUMBER: 3852
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -120,36 +121,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dimethomorph
 RETENTION_TIME: 7.060486
 PRECURSOR_MZ: 388.1316
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-114.05532   468862.0
-125.01571   886745.0
-138.99484   4138370.0
-155.0705    425164.0
-165.05519   15513399.0
-165.06543   350695.0
-195.08057   386226.0
-215.0262    490061.0
-223.07544   702025.0
-227.02576   230514.0
-229.04225   216308.0
-235.07555   241142.0
-238.09914   1323577.0
-242.04929   2449236.0
-243.02142   891584.0
-257.03726   578874.0
-258.04443   3232295.0
-266.0943    358273.0
-270.04492   608851.0
-273.06772   3866006.0
-286.03912   483547.0
-301.06311   4060551.0
-
+114.05532	468862.0
+125.01571	886745.0
+138.99484	4138370.0
+155.0705	425164.0
+165.05519	15513399.0
+165.06543	350695.0
+195.08057	386226.0
+215.0262	490061.0
+223.07544	702025.0
+227.02576	230514.0
+229.04225	216308.0
+235.07555	241142.0
+238.09914	1323577.0
+242.04929	2449236.0
+243.02142	891584.0
+257.03726	578874.0
+258.04443	3232295.0
+266.0943	358273.0
+270.04492	608851.0
+273.06772	3866006.0
+286.03912	483547.0
+301.06311	4060551.0
+
+COMPOUND_NAME: Methamidophos
 SCANNUMBER: 1009
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -162,18 +163,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Methamidophos
 RETENTION_TIME: 1.153307
 PRECURSOR_MZ: 142.0089
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-98.00042    37721.0
-109.98272   71172.0
-112.01607   2867923.0
-127.99321   75837.0
-
+98.00042	37721.0
+109.98272	71172.0
+112.01607	2867923.0
+127.99321	75837.0
+
+COMPOUND_NAME: Mevinphos
 SCANNUMBER: 1924
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -186,18 +187,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mevinphos
 RETENTION_TIME: 2.876307
 PRECURSOR_MZ: 225.0525
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-99.04416    295529.0
-127.01563   1960973.0
-193.02605   1150190.0
-225.05209   101872.0
-
+99.04416	295529.0
+127.01563	1960973.0
+193.02605	1150190.0
+225.05209	101872.0
+
+COMPOUND_NAME: Omethoate
 SCANNUMBER: 1246
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -210,19 +211,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Omethoate
 RETENTION_TIME: 1.33423
 PRECURSOR_MZ: 214.0303
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-104.01654   86844.0
-124.98233   194375.0
-127.01563   4696021.0
-128.97701   47970.0
-142.99275   4310988.0
-
+104.01654	86844.0
+124.98233	194375.0
+127.01563	4696021.0
+128.97701	47970.0
+142.99275	4310988.0
+
+COMPOUND_NAME: Temephos
 SCANNUMBER: 5447
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -235,58 +236,58 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Temephos
 RETENTION_TIME: 7.736881
 PRECURSOR_MZ: 466.9978
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
-124.98233   218400.0
-125.00596   124192.0
-127.01563   590561.0
-139.02167   79978.0
-139.05467   105470.0
-140.95975   428071.0
-142.99275   7482486.0
-154.99849   619650.0
-157.00861   365474.0
-171.02641   502869.0
-172.03448   151150.0
-183.02695   176056.0
-184.03453   206568.0
-187.02121   240339.0
-199.02151   245544.0
-200.02902   385101.0
-201.03729   198527.0
-211.03268   88063.0
-215.01689   538632.0
-217.03214   259530.0
-218.98798   87371.0
-219.02972   94609.0
-230.99336   108101.0
-232.03233   244260.0
-233.00958   88058.0
-247.02538   224924.0
-248.03291   127038.0
-261.98486   132283.0
-262.99268   185876.0
-264.00052   186556.0
-278.98856   208891.0
-293.00336   81563.0
-293.99384   84250.0
-294.96494   87413.0
-296.99844   481380.0
-298.0065    151600.0
-311.01453   119733.0
-313.01282   181581.0
-327.99893   299098.0
-341.00787   2218540.0
-342.01566   293721.0
-356.03104   227870.0
-357.03922   75786.0
-387.9765    125383.0
-
+124.98233	218400.0
+125.00596	124192.0
+127.01563	590561.0
+139.02167	79978.0
+139.05467	105470.0
+140.95975	428071.0
+142.99275	7482486.0
+154.99849	619650.0
+157.00861	365474.0
+171.02641	502869.0
+172.03448	151150.0
+183.02695	176056.0
+184.03453	206568.0
+187.02121	240339.0
+199.02151	245544.0
+200.02902	385101.0
+201.03729	198527.0
+211.03268	88063.0
+215.01689	538632.0
+217.03214	259530.0
+218.98798	87371.0
+219.02972	94609.0
+230.99336	108101.0
+232.03233	244260.0
+233.00958	88058.0
+247.02538	224924.0
+248.03291	127038.0
+261.98486	132283.0
+262.99268	185876.0
+264.00052	186556.0
+278.98856	208891.0
+293.00336	81563.0
+293.99384	84250.0
+294.96494	87413.0
+296.99844	481380.0
+298.0065	151600.0
+311.01453	119733.0
+313.01282	181581.0
+327.99893	299098.0
+341.00787	2218540.0
+342.01566	293721.0
+356.03104	227870.0
+357.03922	75786.0
+387.9765	125383.0
+
+COMPOUND_NAME: Trichlorfon
 SCANNUMBER: 1625
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -299,18 +300,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Trichlorfon
 RETENTION_TIME: 2.242985
 PRECURSOR_MZ: 256.9308
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-93.01007    104589.0
-97.00512    72293.0
-112.99994   32292.0
-127.01563   3150219.0
-
+93.01007	104589.0
+97.00512	72293.0
+112.99994	32292.0
+127.01563	3150219.0
+
+COMPOUND_NAME: Vamidothion
 SCANNUMBER: 2002
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -323,17 +324,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Vamidothion
 RETENTION_TIME: 2.914602
 PRECURSOR_MZ: 288.0491
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-118.03215   464396.0
-146.06366   10321336.0
-288.04907   1456244.0
-
+118.03215	464396.0
+146.06366	10321336.0
+288.04907	1456244.0
+
+COMPOUND_NAME: Aldicarb sulfone
 SCANNUMBER: 1209
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -346,23 +347,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Aldicarb sulfone
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0
-106.03234   330646.0
-120.04782   16624.0
-148.03964   11931.0
-148.04301   1170924.0
-166.05334   738329.0
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0
-
+86.06018	763151.0
+106.03234	330646.0
+120.04782	16624.0
+148.03964	11931.0
+148.04301	1170924.0
+166.05334	738329.0
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0
+
+COMPOUND_NAME: Benfuracarb
 SCANNUMBER: 4766
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -375,36 +376,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Benfuracarb
 RETENTION_TIME: 7.163228
 PRECURSOR_MZ: 411.1956
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-90.03748    30498.0
-102.00096   69259.0
-109.02874   31641.0
-111.08049   29319.0
-112.07591   44046.0
-115.05431   43630.0
-116.07085   30236.0
-125.00558   53990.0
-133.0649    58728.0
-137.05998   23811.0
-143.04921   51685.0
-144.05734   107852.0
-149.04198   61180.0
-153.0369    175741.0
-158.11797   70456.0
-161.06012   99721.0
-162.0676    971826.0
-167.01654   45521.0
-167.05246   131346.0
-171.0114    23364.0
-177.03709   172641.0
-195.04765   2265269.0
-
+90.03748	30498.0
+102.00096	69259.0
+109.02874	31641.0
+111.08049	29319.0
+112.07591	44046.0
+115.05431	43630.0
+116.07085	30236.0
+125.00558	53990.0
+133.0649	58728.0
+137.05998	23811.0
+143.04921	51685.0
+144.05734	107852.0
+149.04198	61180.0
+153.0369	175741.0
+158.11797	70456.0
+161.06012	99721.0
+162.0676	971826.0
+167.01654	45521.0
+167.05246	131346.0
+171.0114	23364.0
+177.03709	172641.0
+195.04765	2265269.0
+
+COMPOUND_NAME: Butoxycarboxim
 SCANNUMBER: 1209
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -417,23 +418,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Butoxycarboxim
 RETENTION_TIME: 1.483623
 PRECURSOR_MZ: 223.075
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-86.06018    763151.0
-106.03234   330646.0
-120.04782   16624.0
-148.03964   11931.0
-148.04301   1170924.0
-166.05334   738329.0
-208.9567    12192.0
-223.06381   99297.0
-223.07454   90546.0
-
+86.06018	763151.0
+106.03234	330646.0
+120.04782	16624.0
+148.03964	11931.0
+148.04301	1170924.0
+166.05334	738329.0
+208.9567	12192.0
+223.06381	99297.0
+223.07454	90546.0
+
+COMPOUND_NAME: Furathiocarb
 SCANNUMBER: 4928
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -446,63 +447,63 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Furathiocarb
 RETENTION_TIME: 7.19165
 PRECURSOR_MZ: 383.1642
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 49
-87.02665    170322.0
-90.03748    426298.0
-91.05442    232061.0
-95.04954    175219.0
-97.01102    504855.0
-105.0702    848188.0
-107.04936   404555.0
-107.08593   329012.0
-109.02874   370826.0
-109.0651    289619.0
-111.0808    200502.0
-115.05464   651489.0
-116.06246   367386.0
-117.07032   300497.0
-118.07793   135317.0
-121.06524   216247.0
-122.03665   593314.0
-123.04434   862460.0
-125.00596   4842440.0
-131.04935   572523.0
-133.0649    1461373.0
-134.01871   277355.0
-134.07285   254631.0
-135.08093   991426.0
-137.05998   186090.0
-139.02167   356706.0
-139.05775   475631.0
-143.04967   427124.0
-144.05734   1163702.0
-145.0649    273080.0
-146.07314   822073.0
-147.04451   460929.0
-147.08089   234097.0
-149.00584   154496.0
-149.04247   1446405.0
-149.06004   3536863.0
-153.00082   192002.0
-153.0374    1282857.0
-161.06012   1492726.0
-162.0676    9461931.0
-163.07562   216378.0
-164.08348   6924294.0
-165.09103   228313.0
-167.01654   354658.0
-167.05304   10929155.0
-171.0114    128914.0
-177.03709   3978125.0
-180.02414   213051.0
-195.04765   11849349.0
-
+87.02665	170322.0
+90.03748	426298.0
+91.05442	232061.0
+95.04954	175219.0
+97.01102	504855.0
+105.0702	848188.0
+107.04936	404555.0
+107.08593	329012.0
+109.02874	370826.0
+109.0651	289619.0
+111.0808	200502.0
+115.05464	651489.0
+116.06246	367386.0
+117.07032	300497.0
+118.07793	135317.0
+121.06524	216247.0
+122.03665	593314.0
+123.04434	862460.0
+125.00596	4842440.0
+131.04935	572523.0
+133.0649	1461373.0
+134.01871	277355.0
+134.07285	254631.0
+135.08093	991426.0
+137.05998	186090.0
+139.02167	356706.0
+139.05775	475631.0
+143.04967	427124.0
+144.05734	1163702.0
+145.0649	273080.0
+146.07314	822073.0
+147.04451	460929.0
+147.08089	234097.0
+149.00584	154496.0
+149.04247	1446405.0
+149.06004	3536863.0
+153.00082	192002.0
+153.0374	1282857.0
+161.06012	1492726.0
+162.0676	9461931.0
+163.07562	216378.0
+164.08348	6924294.0
+165.09103	228313.0
+167.01654	354658.0
+167.05304	10929155.0
+171.0114	128914.0
+177.03709	3978125.0
+180.02414	213051.0
+195.04765	11849349.0
+
+COMPOUND_NAME: Methabenzthiazuron
 SCANNUMBER: 3333
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -515,22 +516,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Methabenzthiazuron
 RETENTION_TIME: 6.711947
 PRECURSOR_MZ: 222.0702
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     456372.0
-109.01102   367319.0
-123.01394   375280.0
-124.02193   2568680.0
-132.06825   123566.0
-150.02492   9399192.0
-163.03316   152108.0
-165.04836   9598566.0
-
+92.0498	456372.0
+109.01102	367319.0
+123.01394	375280.0
+124.02193	2568680.0
+132.06825	123566.0
+150.02492	9399192.0
+163.03316	152108.0
+165.04836	9598566.0
+
+COMPOUND_NAME: Tebuthiuron
 SCANNUMBER: 1984
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -543,23 +544,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Tebuthiuron
 RETENTION_TIME: 4.241355
 PRECURSOR_MZ: 229.1121
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-88.0219     230604.0
-89.01719    2030070.0
-101.04233   435137.0
-116.0279    20609154.0
-141.04826   319289.0
-142.04346   1851694.0
-156.05936   1133851.0
-157.06721   6762498.0
-172.09081   12592908.0
-
+88.0219	230604.0
+89.01719	2030070.0
+101.04233	435137.0
+116.0279	20609154.0
+141.04826	319289.0
+142.04346	1851694.0
+156.05936	1133851.0
+157.06721	6762498.0
+172.09081	12592908.0
+
+COMPOUND_NAME: Thidiazuron
 SCANNUMBER: 2185
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -572,21 +573,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Thidiazuron
 RETENTION_TIME: 4.909884
 PRECURSOR_MZ: 221.0497
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.04957    154355.0
-94.0652     188105.0
-95.04929    172328.0
-102.0123    2547264.0
-105.04477   127605.0
-120.04464   76344.0
-127.99126   615346.0
-
+92.04957	154355.0
+94.0652	188105.0
+95.04929	172328.0
+102.0123	2547264.0
+105.04477	127605.0
+120.04464	76344.0
+127.99126	615346.0
+
+COMPOUND_NAME: Ethiofencarb
 SCANNUMBER: 2307
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -599,20 +600,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ethiofencarb
 RETENTION_TIME: 5.074083
 PRECURSOR_MZ: 226.09
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    42106.0
-105.04477   32913.0
-107.04936   243964.0
-120.08101   4266.0
-134.0966    5759.0
-147.93529   2678.0
-
+95.04929	42106.0
+105.04477	32913.0
+107.04936	243964.0
+120.08101	4266.0
+134.0966	5759.0
+147.93529	2678.0
+
+COMPOUND_NAME: Methiocarb
 SCANNUMBER: 2724
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -625,18 +626,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Methiocarb
 RETENTION_TIME: 6.352629
 PRECURSOR_MZ: 226.0899
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-121.06488   799606.0
-122.07284   96691.0
-169.06853   4882474.0
-226.08951   145633.0
-
+121.06488	799606.0
+122.07284	96691.0
+169.06853	4882474.0
+226.08951	145633.0
+
+COMPOUND_NAME: Carbofuran
 SCANNUMBER: 1753
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -649,24 +650,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Carbofuran
 RETENTION_TIME: 4.14677
 PRECURSOR_MZ: 222.1128
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05442    804154.0
-95.04929    737907.0
-105.03379   225770.0
-105.04506   153330.0
-111.04436   105844.0
-119.04944   164758.0
-119.0857    227890.0
-123.04434   10121862.0
-137.05997   448261.0
-147.08089   104307.0
-
+91.05442	804154.0
+95.04929	737907.0
+105.03379	225770.0
+105.04506	153330.0
+111.04436	105844.0
+119.04944	164758.0
+119.0857	227890.0
+123.04434	10121862.0
+137.05997	448261.0
+147.08089	104307.0
+
+COMPOUND_NAME: Chloroxuron
 SCANNUMBER: 4866
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -679,48 +680,48 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Chloroxuron
 RETENTION_TIME: 6.824893
 PRECURSOR_MZ: 291.09
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-94.04169    27706.0
-98.99973    58512.0
-106.06546   243512.0
-118.06519   562204.0
-119.07315   45536.0
-120.081     78773.0
-126.99488   83528.0
-128.06239   310868.0
-129.01042   87060.0
-139.00583   288886.0
-145.0649    99810.0
-146.06033   24021.0
-147.06796   35662.0
-149.01559   36207.0
-152.00261   21619.0
-154.06534   101982.0
-155.06065   198243.0
-155.07309   108829.0
-163.03091   1196885.0
-163.08679   138657.0
-164.09476   19883.0
-168.05711   61850.0
-173.50755   33783.0
-175.03131   42262.0
-182.05989   34322.0
-183.06813   160230.0
-190.04181   279261.0
-191.02574   49125.0
-211.06313   28451.0
-218.03699   1977628.0
-219.04449   20961.0
-233.15379   75598.0
-246.03224   40845.0
-249.18484   96150.0
-
+94.04169	27706.0
+98.99973	58512.0
+106.06546	243512.0
+118.06519	562204.0
+119.07315	45536.0
+120.081	78773.0
+126.99488	83528.0
+128.06239	310868.0
+129.01042	87060.0
+139.00583	288886.0
+145.0649	99810.0
+146.06033	24021.0
+147.06796	35662.0
+149.01559	36207.0
+152.00261	21619.0
+154.06534	101982.0
+155.06065	198243.0
+155.07309	108829.0
+163.03091	1196885.0
+163.08679	138657.0
+164.09476	19883.0
+168.05711	61850.0
+173.50755	33783.0
+175.03131	42262.0
+182.05989	34322.0
+183.06813	160230.0
+190.04181	279261.0
+191.02574	49125.0
+211.06313	28451.0
+218.03699	1977628.0
+219.04449	20961.0
+233.15379	75598.0
+246.03224	40845.0
+249.18484	96150.0
+
+COMPOUND_NAME: Chlortoluron
 SCANNUMBER: 2586
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -733,28 +734,28 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Chlortoluron
 RETENTION_TIME: 5.193264
 PRECURSOR_MZ: 213.0795
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-89.03883    57032.0
-95.04929    125786.0
-96.04461    17062.0
-98.99973    31149.0
-104.04956   355337.0
-105.04477   72262.0
-105.05748   49060.0
-113.01541   282031.0
-125.01533   380427.0
-132.04463   44913.0
-133.05254   86668.0
-140.02612   1662428.0
-153.02165   91587.0
-168.02145   83345.0
-
+89.03883	57032.0
+95.04929	125786.0
+96.04461	17062.0
+98.99973	31149.0
+104.04956	355337.0
+105.04477	72262.0
+105.05748	49060.0
+113.01541	282031.0
+125.01533	380427.0
+132.04463	44913.0
+133.05254	86668.0
+140.02612	1662428.0
+153.02165	91587.0
+168.02145	83345.0
+
+COMPOUND_NAME: Cycluron
 SCANNUMBER: 2273
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -767,18 +768,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cycluron
 RETENTION_TIME: 5.00998
 PRECURSOR_MZ: 199.1809
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.07108    1303776.0
-111.11694   18709.0
-147.92079   14411.0
-147.93768   15209.0
-
+89.07108	1303776.0
+111.11694	18709.0
+147.92079	14411.0
+147.93768	15209.0
+
+COMPOUND_NAME: Diethofencarb
 SCANNUMBER: 3582
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -791,21 +792,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Diethofencarb
 RETENTION_TIME: 6.124817
 PRECURSOR_MZ: 268.1547
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-152.07103   98482.0
-180.06563   117586.0
-180.10194   441784.0
-198.0762    507187.0
-208.09682   172166.0
-226.10776   6612320.0
-268.15411   115526.0
-
+152.07103	98482.0
+180.06563	117586.0
+180.10194	441784.0
+198.0762	507187.0
+208.09682	172166.0
+226.10776	6612320.0
+268.15411	115526.0
+
+COMPOUND_NAME: Diflubenzuron
 SCANNUMBER: 5619
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -818,17 +819,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Diflubenzuron
 RETENTION_TIME: 6.959446
 PRECURSOR_MZ: 311.0396
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-141.01498   340685.0
-158.04167   9035608.0
-311.03952   2283440.0
-
+141.01498	340685.0
+158.04167	9035608.0
+311.03952	2283440.0
+
+COMPOUND_NAME: Diuron
 SCANNUMBER: 3192
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -841,22 +842,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Diuron
 RETENTION_TIME: 5.711479
 PRECURSOR_MZ: 233.0248
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-123.99487   30141.0
-125.00295   82231.0
-132.96072   233186.0
-151.03258   25890.0
-152.99777   66942.0
-159.97182   940217.0
-172.96721   73012.0
-187.96654   38425.0
-
+123.99487	30141.0
+125.00295	82231.0
+132.96072	233186.0
+151.03258	25890.0
+152.99777	66942.0
+159.97182	940217.0
+172.96721	73012.0
+187.96654	38425.0
+
+COMPOUND_NAME: Dioxacarb
 SCANNUMBER: 1320
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -869,20 +870,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dioxacarb
 RETENTION_TIME: 2.808769
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-95.04929    26554.0
-123.04434   805609.0
-162.05486   264649.0
-167.07042   1519113.0
-208.95668   21966.0
-224.12801   18664.0
-
+95.04929	26554.0
+123.04434	805609.0
+162.05486	264649.0
+167.07042	1519113.0
+208.95668	21966.0
+224.12801	18664.0
+
+COMPOUND_NAME: Bendiocarb
 SCANNUMBER: 1667
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -895,18 +896,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Bendiocarb
 RETENTION_TIME: 4.036841
 PRECURSOR_MZ: 224.092
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-109.02843   576717.0
-167.07042   2075283.0
-224.092     50305.0
-224.12801   22894.0
-
+109.02843	576717.0
+167.07042	2075283.0
+224.092	50305.0
+224.12801	22894.0
+
+COMPOUND_NAME: Fenobucarb
 SCANNUMBER: 2735
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -919,19 +920,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenobucarb
 RETENTION_TIME: 5.279047
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-95.04929    2304002.0
-151.1118    339052.0
-152.07103   1283617.0
-208.13309   261671.0
-208.15242   67196.0
-
+95.04929	2304002.0
+151.1118	339052.0
+152.07103	1283617.0
+208.13309	261671.0
+208.15242	67196.0
+
+COMPOUND_NAME: Flufenoxuron
 SCANNUMBER: 7794
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -944,23 +945,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Flufenoxuron
 RETENTION_TIME: 7.258582
 PRECURSOR_MZ: 489.044
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-140.03102   198040.0
-141.01498   8731300.0
-141.02489   125031.0
-158.04167   5469943.0
-306.03055   226666.0
-326.76685   460767.0
-328.76389   301405.0
-407.68225   401379.0
-409.68002   103253.0
-
+140.03102	198040.0
+141.01498	8731300.0
+141.02489	125031.0
+158.04167	5469943.0
+306.03055	226666.0
+326.76685	460767.0
+328.76389	301405.0
+407.68225	401379.0
+409.68002	103253.0
+
+COMPOUND_NAME: Fluometuron
 SCANNUMBER: 1879
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -973,28 +974,28 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fluometuron
 RETENTION_TIME: 4.295248
 PRECURSOR_MZ: 233.0903
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-133.02617   72647.0
-140.03056   412576.0
-141.02579   30382.0
-145.02599   1001995.0
-148.03093   43335.0
-160.03375   16242.0
-160.037     1435798.0
-163.0365    19807.0
-168.02554   576288.0
-173.03194   272722.0
-173.50755   34131.0
-178.04784   113811.0
-188.03226   109696.0
-192.06305   82452.0
-
+133.02617	72647.0
+140.03056	412576.0
+141.02579	30382.0
+145.02599	1001995.0
+148.03093	43335.0
+160.03375	16242.0
+160.037	1435798.0
+163.0365	19807.0
+168.02554	576288.0
+173.03194	272722.0
+173.50755	34131.0
+178.04784	113811.0
+188.03226	109696.0
+192.06305	82452.0
+
+COMPOUND_NAME: Forchlorfenuron
 SCANNUMBER: 3521
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1007,20 +1008,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Forchlorfenuron
 RETENTION_TIME: 6.068144
 PRECURSOR_MZ: 248.0593
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.04498    1144138.0
-94.06544    222850.0
-111.05567   15214406.0
-129.02182   20609304.0
-137.03458   1954463.0
-155.00107   2962225.0
-
+93.04498	1144138.0
+94.06544	222850.0
+111.05567	15214406.0
+129.02182	20609304.0
+137.03458	1954463.0
+155.00107	2962225.0
+
+COMPOUND_NAME: 3-Hydroxycarbofuran
 SCANNUMBER: 1109
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1033,21 +1034,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: 3-Hydroxycarbofuran
 RETENTION_TIME: 2.534817
 PRECURSOR_MZ: 238.1075
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-135.08051   61121.0
-163.07562   1270756.0
-181.08611   3459316.0
-207.06541   67306.0
-208.95668   38515.0
-220.09669   446913.0
-238.10802   398788.0
-
+135.08051	61121.0
+163.07562	1270756.0
+181.08611	3459316.0
+207.06541	67306.0
+208.95668	38515.0
+220.09669	446913.0
+238.10802	398788.0
+
+COMPOUND_NAME: Indoxacarb
 SCANNUMBER: 7519
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1060,52 +1061,52 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Indoxacarb
 RETENTION_TIME: 7.23968
 PRECURSOR_MZ: 528.0795
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 38
-104.04956   303700.0
-127.04175   99545.0
-128.06201   117126.0
-132.04463   290691.0
-134.0237    264912.0
-137.0152    94534.0
-142.06526   75186.0
-149.01559   214826.0
-150.0106    1405054.0
-155.06065   232073.0
-160.05058   254333.0
-162.01057   1521152.0
-163.01862   86648.0
-163.03091   132653.0
-164.02652   208730.0
-165.03412   90438.0
-167.0258    357529.0
-168.02145   1690027.0
-174.99464   101678.0
-177.01054   92638.0
-177.03394   231314.0
-179.02611   358184.0
-180.02089   413839.0
-182.03682   119810.0
-189.02151   643960.0
-190.00526   1446936.0
-190.04744   486518.0
-194.03688   93119.0
-195.02061   551503.0
-203.01863   7362278.0
-204.00897   308332.0
-207.02065   269934.0
-208.01628   221573.0
-215.04312   81774.0
-217.01668   489943.0
-218.04218   536326.0
-219.03232   457473.0
-223.01553   87858.0
-
+104.04956	303700.0
+127.04175	99545.0
+128.06201	117126.0
+132.04463	290691.0
+134.0237	264912.0
+137.0152	94534.0
+142.06526	75186.0
+149.01559	214826.0
+150.0106	1405054.0
+155.06065	232073.0
+160.05058	254333.0
+162.01057	1521152.0
+163.01862	86648.0
+163.03091	132653.0
+164.02652	208730.0
+165.03412	90438.0
+167.0258	357529.0
+168.02145	1690027.0
+174.99464	101678.0
+177.01054	92638.0
+177.03394	231314.0
+179.02611	358184.0
+180.02089	413839.0
+182.03682	119810.0
+189.02151	643960.0
+190.00526	1446936.0
+190.04744	486518.0
+194.03688	93119.0
+195.02061	551503.0
+203.01863	7362278.0
+204.00897	308332.0
+207.02065	269934.0
+208.01628	221573.0
+215.04312	81774.0
+217.01668	489943.0
+218.04218	536326.0
+219.03232	457473.0
+223.01553	87858.0
+
+COMPOUND_NAME: Iprovalicarb
 SCANNUMBER: 3798
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1118,23 +1119,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Iprovalicarb
 RETENTION_TIME: 6.291288
 PRECURSOR_MZ: 321.218
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-116.07085   2061421.0
-117.10262   213026.0
-119.0857    8088768.0
-144.06569   976637.0
-158.11795   349762.0
-161.09248   110448.0
-186.11298   1809182.0
-203.13902   3619220.0
-321.21719   658523.0
-
+116.07085	2061421.0
+117.10262	213026.0
+119.0857	8088768.0
+144.06569	976637.0
+158.11795	349762.0
+161.09248	110448.0
+186.11298	1809182.0
+203.13902	3619220.0
+321.21719	658523.0
+
+COMPOUND_NAME: Isoproturon
 SCANNUMBER: 2221
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1147,41 +1148,41 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Isoproturon
 RETENTION_TIME: 4.953308
 PRECURSOR_MZ: 207.1494
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
-91.05442    804905.0
-92.04957    254047.0
-93.0575     33128.0
-93.07003    116103.0
-94.06519    63492.0
-95.04929    164116.0
-103.05439   51947.0
-104.0621    43995.0
-105.04477   78368.0
-105.06991   101627.0
-106.06517   86652.0
-107.08415   19657.0
-107.08563   575392.0
-108.08108   26529.0
-109.0651    34575.0
-115.05431   109513.0
-117.06998   312366.0
-118.06519   123299.0
-119.0606    36796.0
-119.07315   606574.0
-120.04464   242145.0
-132.08089   72884.0
-134.0966    1730390.0
-137.09615   58215.0
-147.0919    129941.0
-162.09142   42617.0
-165.10242   74899.0
-
+91.05442	804905.0
+92.04957	254047.0
+93.0575	33128.0
+93.07003	116103.0
+94.06519	63492.0
+95.04929	164116.0
+103.05439	51947.0
+104.0621	43995.0
+105.04477	78368.0
+105.06991	101627.0
+106.06517	86652.0
+107.08415	19657.0
+107.08563	575392.0
+108.08108	26529.0
+109.0651	34575.0
+115.05431	109513.0
+117.06998	312366.0
+118.06519	123299.0
+119.0606	36796.0
+119.07315	606574.0
+120.04464	242145.0
+132.08089	72884.0
+134.0966	1730390.0
+137.09615	58215.0
+147.0919	129941.0
+162.09142	42617.0
+165.10242	74899.0
+
+COMPOUND_NAME: Linuron
 SCANNUMBER: 3991
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1194,31 +1195,31 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Linuron
 RETENTION_TIME: 6.428301
 PRECURSOR_MZ: 249.0202
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-123.99524   160993.0
-125.00295   934482.0
-126.01085   53171.0
-127.0187    34132.0
-132.96072   2098030.0
-133.96875   42332.0
-142.00574   58394.0
-153.02165   907640.0
-154.02942   31975.0
-159.97182   1453641.0
-160.97951   1564652.0
-165.02161   76894.0
-167.0009    34764.0
-173.98759   32777.0
-181.0168    457538.0
-182.02429   570846.0
-216.99352   182540.0
-
+123.99524	160993.0
+125.00295	934482.0
+126.01085	53171.0
+127.0187	34132.0
+132.96072	2098030.0
+133.96875	42332.0
+142.00574	58394.0
+153.02165	907640.0
+154.02942	31975.0
+159.97182	1453641.0
+160.97951	1564652.0
+165.02161	76894.0
+167.0009	34764.0
+173.98759	32777.0
+181.0168	457538.0
+182.02429	570846.0
+216.99352	182540.0
+
+COMPOUND_NAME: Metobromuron
 SCANNUMBER: 2948
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1231,29 +1232,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Metobromuron
 RETENTION_TIME: 5.555997
 PRECURSOR_MZ: 259.0081
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-90.03403    60649.0
-91.04183    2389714.0
-92.04957    214805.0
-93.0575     47461.0
-110.06014   105724.0
-119.0606    1438162.0
-120.06829   52547.0
-131.06062   84354.0
-142.94916   1281698.0
-147.05553   745419.0
-148.06332   717928.0
-169.95995   3654354.0
-170.96819   2866842.0
-183.97557   70285.0
-226.98169   352678.0
-
+90.03403	60649.0
+91.04183	2389714.0
+92.04957	214805.0
+93.0575	47461.0
+110.06014	105724.0
+119.0606	1438162.0
+120.06829	52547.0
+131.06062	84354.0
+142.94916	1281698.0
+147.05553	745419.0
+148.06332	717928.0
+169.95995	3654354.0
+170.96819	2866842.0
+183.97557	70285.0
+226.98169	352678.0
+
+COMPOUND_NAME: Monolinuron
 SCANNUMBER: 2345
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1266,30 +1267,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Monolinuron
 RETENTION_TIME: 5.086284
 PRECURSOR_MZ: 215.0587
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-90.03403    245033.0
-91.04183    266487.0
-92.0498     149734.0
-93.0575     65470.0
-98.99973    5081895.0
-100.00744   171810.0
-119.0606    1725493.0
-120.06829   76212.0
-126.01085   4292995.0
-127.01831   4179362.0
-131.06062   91755.0
-140.02657   95768.0
-141.02174   52283.0
-147.05553   873918.0
-148.06332   1071865.0
-183.03224   448058.0
-
+90.03403	245033.0
+91.04183	266487.0
+92.0498	149734.0
+93.0575	65470.0
+98.99973	5081895.0
+100.00744	171810.0
+119.0606	1725493.0
+120.06829	76212.0
+126.01085	4292995.0
+127.01831	4179362.0
+131.06062	91755.0
+140.02657	95768.0
+141.02174	52283.0
+147.05553	873918.0
+148.06332	1071865.0
+183.03224	448058.0
+
+COMPOUND_NAME: Fenoxycarb
 SCANNUMBER: 6056
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1302,18 +1303,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenoxycarb
 RETENTION_TIME: 7.007411
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-88.03963    3398675.0
-116.07085   7870537.0
-256.09756   3714539.0
-302.13986   4154405.0
-
+88.03963	3398675.0
+116.07085	7870537.0
+256.09756	3714539.0
+302.13986	4154405.0
+
+COMPOUND_NAME: Fenuron
 SCANNUMBER: 1173
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1326,22 +1327,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenuron
 RETENTION_TIME: 2.603287
 PRECURSOR_MZ: 165.1026
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-90.94795    13666.0
-92.04957    465012.0
-93.0575     10288.0
-95.0478     10698.0
-95.04929    620773.0
-104.96333   7099.0
-105.04477   391134.0
-120.04464   89335.0
-
+90.94795	13666.0
+92.04957	465012.0
+93.0575	10288.0
+95.0478	10698.0
+95.04929	620773.0
+104.96333	7099.0
+105.04477	391134.0
+120.04464	89335.0
+
+COMPOUND_NAME: Isoprocarb
 SCANNUMBER: 2001
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1354,18 +1355,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Isoprocarb
 RETENTION_TIME: 4.552796
 PRECURSOR_MZ: 194.1181
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-95.04929    1741248.0
-137.09615   1255669.0
-152.07103   658146.0
-194.11743   393850.0
-
+95.04929	1741248.0
+137.09615	1255669.0
+152.07103	658146.0
+194.11743	393850.0
+
+COMPOUND_NAME: Pyraclostrobin
 SCANNUMBER: 8910
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1378,25 +1379,25 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pyraclostrobin
 RETENTION_TIME: 7.421628
 PRECURSOR_MZ: 388.107
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-162.0554    983545.0
-163.06332   1950324.0
-164.07108   4818863.0
-194.08186   23217608.0
-296.05423   282175.0
-296.05969   5986147.0
-324.05402   1024635.0
-356.07611   701579.0
-356.08151   2958382.0
-357.08807   317478.0
-388.10776   6476718.0
-
+162.0554	983545.0
+163.06332	1950324.0
+164.07108	4818863.0
+194.08186	23217608.0
+296.05423	282175.0
+296.05969	5986147.0
+324.05402	1024635.0
+356.07611	701579.0
+356.08151	2958382.0
+357.08807	317478.0
+388.10776	6476718.0
+
+COMPOUND_NAME: Siduron_1
 SCANNUMBER: 3358
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1409,22 +1410,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Siduron_1
 RETENTION_TIME: 5.922128
 PRECURSOR_MZ: 233.1652
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.0498     933541.0
-93.0575     170423.0
-94.06544    14211722.0
-95.04929    2073643.0
-97.10134    599721.0
-105.04506   1075144.0
-120.04464   1602718.0
-137.07117   1760320.0
-
+92.0498	933541.0
+93.0575	170423.0
+94.06544	14211722.0
+95.04929	2073643.0
+97.10134	599721.0
+105.04506	1075144.0
+120.04464	1602718.0
+137.07117	1760320.0
+
+COMPOUND_NAME: Siduron_2
 SCANNUMBER: 3451
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1437,22 +1438,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Siduron_2
 RETENTION_TIME: 6.048454
 PRECURSOR_MZ: 233.1654
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04957    227079.0
-93.0575     48287.0
-94.06519    3308508.0
-95.04929    491391.0
-97.10134    147324.0
-105.04477   331107.0
-120.04464   414038.0
-137.07117   494688.0
-
+92.04957	227079.0
+93.0575	48287.0
+94.06519	3308508.0
+95.04929	491391.0
+97.10134	147324.0
+105.04477	331107.0
+120.04464	414038.0
+137.07117	494688.0
+
+COMPOUND_NAME: Thiobencarb
 SCANNUMBER: 6489
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1465,17 +1466,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Thiobencarb
 RETENTION_TIME: 7.094566
 PRECURSOR_MZ: 258.0717
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-89.03883    1114558.0
-98.99973    585236.0
-125.01533   28327212.0
-
+89.03883	1114558.0
+98.99973	585236.0
+125.01533	28327212.0
+
+COMPOUND_NAME: Triflumuron
 SCANNUMBER: 5946
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1488,21 +1489,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Triflumuron
 RETENTION_TIME: 6.978649
 PRECURSOR_MZ: 359.0412
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-113.01541   658622.0
-129.01042   138249.0
-138.011     140957.0
-138.99484   9851099.0
-139.00452   474854.0
-156.02116   3353307.0
-178.04784   200379.0
-
+113.01541	658622.0
+129.01042	138249.0
+138.011	140957.0
+138.99484	9851099.0
+139.00452	474854.0
+156.02116	3353307.0
+178.04784	200379.0
+
+COMPOUND_NAME: Propham
 SCANNUMBER: 3629
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1515,27 +1516,27 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Propham
 RETENTION_TIME: 6.134321
 PRECURSOR_MZ: 180.1022
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-91.05442    8291.0
-93.0575     2806.0
-95.04929    8647.0
-96.04461    67785.0
-97.02845    206258.0
-105.0335    4841.0
-105.04477   6538.0
-106.02882   185730.0
-109.02843   2611.0
-117.0574    2236.0
-124.03935   187312.0
-134.0237    14609.0
-152.0343    3135.0
-
+91.05442	8291.0
+93.0575	2806.0
+95.04929	8647.0
+96.04461	67785.0
+97.02845	206258.0
+105.0335	4841.0
+105.04477	6538.0
+106.02882	185730.0
+109.02843	2611.0
+117.0574	2236.0
+124.03935	187312.0
+134.0237	14609.0
+152.0343	3135.0
+
+COMPOUND_NAME: Propoxur
 SCANNUMBER: 1562
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1548,20 +1549,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Propoxur
 RETENTION_TIME: 3.894733
 PRECURSOR_MZ: 210.1129
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-93.03366    11976.0
-111.04436   1112660.0
-153.09126   254920.0
-168.06589   785437.0
-199.97662   26875.0
-210.11256   38244.0
-
+93.03366	11976.0
+111.04436	1112660.0
+153.09126	254920.0
+168.06589	785437.0
+199.97662	26875.0
+210.11256	38244.0
+
+COMPOUND_NAME: Neburon
 SCANNUMBER: 4942
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1574,26 +1575,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Neburon
 RETENTION_TIME: 6.834164
 PRECURSOR_MZ: 275.0721
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-88.11217    614563.0
-114.09161   31817.0
-123.99487   30163.0
-125.00258   66386.0
-127.01831   315476.0
-132.96072   198326.0
-152.99777   149347.0
-159.97182   1502459.0
-161.98734   127589.0
-172.9666    45053.0
-173.50816   20256.0
-187.96652   106090.0
-
+88.11217	614563.0
+114.09161	31817.0
+123.99487	30163.0
+125.00258	66386.0
+127.01831	315476.0
+132.96072	198326.0
+152.99777	149347.0
+159.97182	1502459.0
+161.98734	127589.0
+172.9666	45053.0
+173.50816	20256.0
+187.96652	106090.0
+
+COMPOUND_NAME: Pirimicarb
 SCANNUMBER: 1410
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1606,30 +1607,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pirimicarb
 RETENTION_TIME: 2.886323
 PRECURSOR_MZ: 239.1508
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.07622    1062158.0
-94.05271    17085.0
-109.07641   1234692.0
-123.0557    18419.0
-124.06345   155955.0
-137.07117   726268.0
-138.0789    659866.0
-139.08681   37108.0
-150.10287   446134.0
-152.08211   433568.0
-166.09756   38582.0
-167.10577   250650.0
-168.11327   14402.0
-180.11363   53047.0
-182.12914   1046026.0
-195.16029   68565.0
-
+85.07622	1062158.0
+94.05271	17085.0
+109.07641	1234692.0
+123.0557	18419.0
+124.06345	155955.0
+137.07117	726268.0
+138.0789	659866.0
+139.08681	37108.0
+150.10287	446134.0
+152.08211	433568.0
+166.09756	38582.0
+167.10577	250650.0
+168.11327	14402.0
+180.11363	53047.0
+182.12914	1046026.0
+195.16029	68565.0
+
+COMPOUND_NAME: Promecarb
 SCANNUMBER: 3089
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1642,17 +1643,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Promecarb
 RETENTION_TIME: 5.65392
 PRECURSOR_MZ: 208.1339
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-109.0651    1911986.0
-151.1118    3833728.0
-208.13309   173991.0
-
+109.0651	1911986.0
+151.1118	3833728.0
+208.13309	173991.0
+
+COMPOUND_NAME: Ametryn
 SCANNUMBER: 2984
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1665,29 +1666,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ametryn
 RETENTION_TIME: 4.38309
 PRECURSOR_MZ: 228.1282
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    494786.0
-91.03273    2410460.0
-96.05421    57071.0
-96.05572    4102907.0
-102.03746   125646.0
-110.04619   527391.0
-113.08218   433234.0
-116.0279    3479269.0
-138.07761   1659836.0
-140.09331   43027.0
-144.05919   1428619.0
-158.04967   1355067.0
-184.06534   61690.0
-186.08095   4152044.0
-228.12772   94575.0
-
+85.05116	494786.0
+91.03273	2410460.0
+96.05421	57071.0
+96.05572	4102907.0
+102.03746	125646.0
+110.04619	527391.0
+113.08218	433234.0
+116.0279	3479269.0
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+158.04967	1355067.0
+184.06534	61690.0
+186.08095	4152044.0
+228.12772	94575.0
+
+COMPOUND_NAME: Azoxystrobin
 SCANNUMBER: 7002
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1700,60 +1701,60 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Azoxystrobin
 RETENTION_TIME: 6.9269
 PRECURSOR_MZ: 404.1249
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 46
-120.04499   298934.0
-129.04543   475852.0
-130.0406    263606.0
-133.05293   386291.0
-134.06076   1413032.0
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-172.03992   1796369.0
-173.04782   282353.0
-177.05542   349400.0
-182.04868   292236.0
-182.0724    305597.0
-183.05617   4029271.0
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-246.07988   182890.0
-272.0834    1282380.0
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-273.0907    1168355.0
-274.07443   221912.0
-275.08304   260482.0
-287.08322   453884.0
-288.06744   172169.0
-300.07855   1244681.0
-301.08551   3241347.0
-312.07855   219216.0
-315.10245   205186.0
-316.10916   292099.0
-328.07382   3766201.0
-329.08087   15964814.0
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-372.10004   167044.0
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+344.10461	2718360.0
+372.10004	167044.0
+
+COMPOUND_NAME: Benalaxyl
 SCANNUMBER: 7850
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1766,22 +1767,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Benalaxyl
 RETENTION_TIME: 7.079875
 PRECURSOR_MZ: 326.1756
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-91.05441    11560916.0
-105.0702    367839.0
-106.06546   647312.0
-120.081     385637.0
-121.08883   11501126.0
-122.09673   517871.0
-133.08878   546024.0
-148.11217   23207426.0
-
+91.05441	11560916.0
+105.0702	367839.0
+106.06546	647312.0
+120.081	385637.0
+121.08883	11501126.0
+122.09673	517871.0
+133.08878	546024.0
+148.11217	23207426.0
+
+COMPOUND_NAME: Boscalid
 SCANNUMBER: 6328
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1794,41 +1795,41 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Boscalid
 RETENTION_TIME: 6.811709
 PRECURSOR_MZ: 343.0408
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 27
-96.04461    588528.0
-111.99506   131288.0
-112.03961   562594.0
-114.01087   183518.0
-130.00558   256565.0
-139.99011   1220289.0
-152.06248   66998.0
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-228.08148   96430.0
-229.08876   93365.0
-230.03716   77307.0
-238.04195   58994.0
-242.08464   181011.0
-243.09259   680474.0
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-253.07672   424600.0
-254.08458   657164.0
-264.05807   118437.0
-270.07944   187992.0
-271.08762   5868577.0
-272.09424   5476461.0
-279.0686    68522.0
-289.05276   1245064.0
-305.04871   107573.0
-306.05643   72921.0
-307.06335   2958245.0
-
+96.04461	588528.0
+111.99506	131288.0
+112.03961	562594.0
+114.01087	183518.0
+130.00558	256565.0
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+152.06248	66998.0
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+238.04195	58994.0
+242.08464	181011.0
+243.09259	680474.0
+244.09969	317520.0
+253.07672	424600.0
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+305.04871	107573.0
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+307.06335	2958245.0
+
+COMPOUND_NAME: Carbetamide
 SCANNUMBER: 2756
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1841,26 +1842,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Carbetamide
 RETENTION_TIME: 3.923062
 PRECURSOR_MZ: 237.1238
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-85.07622    86855.0
-100.07591   86451.0
-118.08654   1614784.0
-120.04464   757563.0
-126.01047   99599.0
-138.05496   54640.0
-144.06567   88684.0
-164.0705    45687.0
-192.0659    2143350.0
-237.07993   102575.0
-237.09068   314588.0
-237.12401   187935.0
-
+85.07622	86855.0
+100.07591	86451.0
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+126.01047	99599.0
+138.05496	54640.0
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+192.0659	2143350.0
+237.07993	102575.0
+237.09068	314588.0
+237.12401	187935.0
+
+COMPOUND_NAME: Carfentrazone ethyl
 SCANNUMBER: 6914
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1873,89 +1874,89 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Carfentrazone ethyl
 RETENTION_TIME: 6.898515
 PRECURSOR_MZ: 412.045
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 75
-87.03558    102938.0
-92.03108    108928.0
-140.99028   93612.0
-168.00159   290200.0
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+345.99677	2618042.0
+
+COMPOUND_NAME: Chlorantraniliprole
 SCANNUMBER: 5260
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1968,18 +1969,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Chlorantraniliprole
 RETENTION_TIME: 6.589343
 PRECURSOR_MZ: 481.9785
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-283.92297   5735542.0
-450.93774   4907420.0
-463.96796   71876.0
-481.97949   1501231.0
-
+283.92297	5735542.0
+450.93774	4907420.0
+463.96796	71876.0
+481.97949	1501231.0
+
+COMPOUND_NAME: Clofentezine
 SCANNUMBER: 9818
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -1992,19 +1993,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Clofentezine
 RETENTION_TIME: 7.397017
 PRECURSOR_MZ: 303.0207
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-92.0498     44376.0
-102.03414   382179.0
-120.04463   495630.0
-130.04021   2783936.0
-138.01057   2494447.0
-
+92.0498	44376.0
+102.03414	382179.0
+120.04463	495630.0
+130.04021	2783936.0
+138.01057	2494447.0
+
+COMPOUND_NAME: Cyprodinil
 SCANNUMBER: 5584
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2017,82 +2018,82 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyprodinil
 RETENTION_TIME: 6.669806
 PRECURSOR_MZ: 226.1346
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
-89.03882    250501.0
-91.05441    2917894.0
-92.0498     1832571.0
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+181.07629	410526.0
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+193.07642	1237200.0
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+
+COMPOUND_NAME: Cyromazine_1
 SCANNUMBER: 614
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2105,23 +2106,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyromazine_1
 RETENTION_TIME: 0.7250975
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-85.05116    569181.0
-108.05576   364390.0
-110.0462    49797.0
-125.08251   178192.0
-127.07288   24861.0
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-150.0777    7345.0
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-
+85.05116	569181.0
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+167.10403	54669.0
+
+COMPOUND_NAME: Cyromazine_2
 SCANNUMBER: 946
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2134,26 +2135,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyromazine_2
 RETENTION_TIME: 1.057777
 PRECURSOR_MZ: 167.1043
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-85.05095    323769.0
-100.08693   5287.0
-108.05576   223896.0
-110.0462    30873.0
-112.06189   4105.0
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+85.05095	323769.0
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+
+COMPOUND_NAME: Dimoxystrobin
 SCANNUMBER: 7508
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2166,39 +2167,39 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dimoxystrobin
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 327.1716
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
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-91.05465    1177860.0
-92.05786    587003.0
-106.06546   63219.0
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+89.03882	267042.0
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+
+COMPOUND_NAME: Fenazaquin
 SCANNUMBER: 11226
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2211,28 +2212,28 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenazaquin
 RETENTION_TIME: 7.977267
 PRECURSOR_MZ: 307.1813
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-91.05441    199112.0
-103.05439   73599.0
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+91.05441	199112.0
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+
+COMPOUND_NAME: Fenhexamid
 SCANNUMBER: 5614
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2245,20 +2246,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenhexamid
 RETENTION_TIME: 6.679342
 PRECURSOR_MZ: 302.0717
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
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-97.10134    4001007.0
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+
+COMPOUND_NAME: Fenpyroximate
 SCANNUMBER: 10879
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2271,104 +2272,104 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenpyroximate
 RETENTION_TIME: 7.825895
 PRECURSOR_MZ: 422.2081
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 90
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+COMPOUND_NAME: Flonicamid
 SCANNUMBER: 1609
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2381,36 +2382,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Flonicamid
 RETENTION_TIME: 1.603478
 PRECURSOR_MZ: 230.054
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
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+COMPOUND_NAME: Fluoxastrobin
 SCANNUMBER: 7721
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2423,99 +2424,99 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fluoxastrobin
 RETENTION_TIME: 7.061409
 PRECURSOR_MZ: 459.0882
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 85
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+383.03424	104628.0
+
+COMPOUND_NAME: Flutolanil
 SCANNUMBER: 3979
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2528,26 +2529,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Flutolanil
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 324.1214
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-111.04436   4020810.0
-121.03985   3392917.0
-130.02905   2402830.0
-145.02599   877135.0
-166.06538   168609.0
-173.02094   3306207.0
-194.0601    203214.0
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-
+111.04436	4020810.0
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+262.06796	878870.0
+
+COMPOUND_NAME: Furalaxyl
 SCANNUMBER: 3970
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2560,15 +2561,15 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Furalaxyl
 RETENTION_TIME: 6.193638
 PRECURSOR_MZ: 302.1392
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 1
-95.01299    22120298.0
-
+95.01299	22120298.0
+
+COMPOUND_NAME: Imazalil
 SCANNUMBER: 2732
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2581,31 +2582,31 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Imazalil
 RETENTION_TIME: 3.913752
 PRECURSOR_MZ: 297.0566
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-102.04659   83349.0
-109.0761    370634.0
-122.99966   169161.0
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-137.01562   175055.0
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-
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+
+COMPOUND_NAME: Imidacloprid
 SCANNUMBER: 2109
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2618,50 +2619,50 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Imidacloprid
 RETENTION_TIME: 3.079668
 PRECURSOR_MZ: 256.0602
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 36
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-
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+
+COMPOUND_NAME: Mandipropamid
 SCANNUMBER: 7168
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2674,19 +2675,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mandipropamid
 RETENTION_TIME: 6.964275
 PRECURSOR_MZ: 412.1314
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
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-328.11053   16472820.0
-356.10495   7175862.0
-412.04471   215694.0
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-
+204.10207	530532.0
+328.11053	16472820.0
+356.10495	7175862.0
+412.04471	215694.0
+412.13226	2828841.0
+
+COMPOUND_NAME: Mepanipyrim
 SCANNUMBER: 7089
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2699,116 +2700,116 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mepanipyrim
 RETENTION_TIME: 6.936112
 PRECURSOR_MZ: 224.1185
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 102
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+
+COMPOUND_NAME: Dinotefuran
 SCANNUMBER: 1471
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2821,27 +2822,27 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Dinotefuran
 RETENTION_TIME: 1.502809
 PRECURSOR_MZ: 203.1141
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-87.07939    212770.0
-100.0872    147065.0
-101.09495   14292.0
-112.08705   103076.0
-113.09509   522233.0
-114.10273   536607.0
-127.11057   50518.0
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-129.08989   1106553.0
-129.12611   128089.0
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-203.11415   399504.0
-
+87.07939	212770.0
+100.0872	147065.0
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+157.12112	345152.0
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+203.11415	399504.0
+
+COMPOUND_NAME: Metaflumizone
 SCANNUMBER: 8648
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2854,47 +2855,47 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Metaflumizone
 RETENTION_TIME: 7.19479
 PRECURSOR_MZ: 507.1251
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 33
-89.03882    112603.0
-92.0498     159120.0
-93.0575     96261.0
-110.06045   137716.0
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-330.08609   207585.0
-
+89.03882	112603.0
+92.0498	159120.0
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+288.0871	575359.0
+330.08609	207585.0
+
+COMPOUND_NAME: Metalaxyl
 SCANNUMBER: 3592
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2907,38 +2908,38 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Metalaxyl
 RETENTION_TIME: 5.550616
 PRECURSOR_MZ: 280.1547
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
-91.05441    81742.0
-105.06991   446715.0
-117.0574    85397.0
-118.06519   181419.0
-119.0857    203031.0
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-158.0966    105904.0
-160.11201   8036024.0
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-220.13348   136200.0
-
+91.05441	81742.0
+105.06991	446715.0
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+220.13348	136200.0
+
+COMPOUND_NAME: Myclobutanil
 SCANNUMBER: 4181
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2951,32 +2952,32 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Myclobutanil
 RETENTION_TIME: 6.259462
 PRECURSOR_MZ: 289.1221
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-89.03882    46919.0
-98.99973    29039.0
-115.05431   84807.0
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+150.0106	90969.0
+151.03107	531808.0
+153.06992	32172.0
+164.02652	222253.0
+166.04185	38601.0
+168.09337	31175.0
+175.03131	41390.0
+178.04208	93247.0
+
+COMPOUND_NAME: Oxadixyl
 SCANNUMBER: 3029
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -2989,21 +2990,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Oxadixyl
 RETENTION_TIME: 4.402048
 PRECURSOR_MZ: 279.1344
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-102.05517   448694.0
-132.08089   139055.0
-133.08878   111093.0
-160.07613   49235.0
-192.10234   94587.0
-219.11325   4470994.0
-279.13367   216370.0
-
+102.05517	448694.0
+132.08089	139055.0
+133.08878	111093.0
+160.07613	49235.0
+192.10234	94587.0
+219.11325	4470994.0
+279.13367	216370.0
+
+COMPOUND_NAME: Prochloraz
 SCANNUMBER: 7968
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3016,17 +3017,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Prochloraz
 RETENTION_TIME: 7.089308
 PRECURSOR_MZ: 376.0388
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-265.95453   2776909.0
-308.00125   53942956.0
-376.03964   3704219.0
-
+265.95453	2776909.0
+308.00125	53942956.0
+376.03964	3704219.0
+
+COMPOUND_NAME: Prometon_1
 SCANNUMBER: 2214
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3039,30 +3040,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Prometon_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0
-85.07622    1248785.0
-86.03511    7693232.0
-96.05572    2045746.0
-97.03974    2776563.0
-99.06665    1175450.0
-100.05066   9824308.0
-110.04619   496522.0
-110.0716    223643.0
-114.06643   4195590.0
-128.08185   3094754.0
-138.07761   783556.0
-142.07253   19868644.0
-168.0881    278497.0
-170.10394   12296676.0
-184.11964   1858746.0
-
+85.05116	254026.0
+85.07622	1248785.0
+86.03511	7693232.0
+96.05572	2045746.0
+97.03974	2776563.0
+99.06665	1175450.0
+100.05066	9824308.0
+110.04619	496522.0
+110.0716	223643.0
+114.06643	4195590.0
+128.08185	3094754.0
+138.07761	783556.0
+142.07253	19868644.0
+168.0881	278497.0
+170.10394	12296676.0
+184.11964	1858746.0
+
+COMPOUND_NAME: Prometon_2
 SCANNUMBER: 2376
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3075,36 +3076,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Prometon_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0
-85.07622    1795800.0
-86.03511    4360152.0
-96.05572    3992152.0
-97.03974    3296917.0
-99.06665    489124.0
-100.05066   11922340.0
-110.04619   311190.0
-110.0716    143123.0
-113.0825    152844.0
-114.06643   5615716.0
-125.0461    170765.0
-127.09787   169642.0
-128.08185   4145137.0
-129.0112    167032.0
-138.07761   953215.0
-142.07253   8482599.0
-153.07755   208846.0
-168.0881    343548.0
-170.10394   12923365.0
-184.11964   137608.0
-226.16615   243943.0
-
+85.05116	203704.0
+85.07622	1795800.0
+86.03511	4360152.0
+96.05572	3992152.0
+97.03974	3296917.0
+99.06665	489124.0
+100.05066	11922340.0
+110.04619	311190.0
+110.0716	143123.0
+113.0825	152844.0
+114.06643	5615716.0
+125.0461	170765.0
+127.09787	169642.0
+128.08185	4145137.0
+129.0112	167032.0
+138.07761	953215.0
+142.07253	8482599.0
+153.07755	208846.0
+168.0881	343548.0
+170.10394	12923365.0
+184.11964	137608.0
+226.16615	243943.0
+
+COMPOUND_NAME: Pymetrozine
 SCANNUMBER: 1328
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3117,16 +3118,16 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pymetrozine
 RETENTION_TIME: 1.373368
 PRECURSOR_MZ: 218.1044
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-96.04461    383408.0
-105.04506   15166273.0
-
+96.04461	383408.0
+105.04506	15166273.0
+
+COMPOUND_NAME: Pyracarbolid
 SCANNUMBER: 3243
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3139,22 +3140,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pyracarbolid
 RETENTION_TIME: 4.72542
 PRECURSOR_MZ: 218.1182
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-92.04956    222486.0
-95.04928    559755.0
-97.02871    2882447.0
-97.06489    514552.0
-105.04477   279492.0
-107.04936   2653095.0
-115.03907   949155.0
-125.05998   14590636.0
-
+92.04956	222486.0
+95.04928	559755.0
+97.02871	2882447.0
+97.06489	514552.0
+105.04477	279492.0
+107.04936	2653095.0
+115.03907	949155.0
+125.05998	14590636.0
+
+COMPOUND_NAME: Pyrimethanil
 SCANNUMBER: 3684
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3167,57 +3168,57 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pyrimethanil
 RETENTION_TIME: 5.598423
 PRECURSOR_MZ: 200.1186
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 43
-91.05441    269141.0
-92.0498     1006183.0
-93.0575     798806.0
-95.04928    864623.0
-105.04505   538940.0
-107.06065   6806452.0
-115.05464   651194.0
-116.0497    189558.0
-117.0574    297627.0
-118.05279   470418.0
-118.06519   941436.0
-119.06059   1862863.0
-125.07124   2658422.0
-129.07021   373721.0
-131.06062   510426.0
-132.08089   163131.0
-139.05466   180641.0
-140.0497    332716.0
-141.05769   348146.0
-142.06525   1271766.0
-143.06068   2584610.0
-143.07307   643411.0
-154.06532   150404.0
-155.06065   150810.0
-156.06825   358067.0
-156.08081   843618.0
-158.08434   235445.0
-158.0966    250403.0
-159.09198   1057014.0
-166.06538   692025.0
-167.07332   885398.0
-168.06824   6869380.0
-173.10771   334158.0
-173.50755   193551.0
-181.07629   2021052.0
-182.08163   471666.0
-182.08427   7602030.0
-183.09206   8147444.0
-184.08679   232595.0
-185.09505   609372.0
-198.10313   499158.0
-199.11044   154902.0
-200.11862   13352280.0
-
+91.05441	269141.0
+92.0498	1006183.0
+93.0575	798806.0
+95.04928	864623.0
+105.04505	538940.0
+107.06065	6806452.0
+115.05464	651194.0
+116.0497	189558.0
+117.0574	297627.0
+118.05279	470418.0
+118.06519	941436.0
+119.06059	1862863.0
+125.07124	2658422.0
+129.07021	373721.0
+131.06062	510426.0
+132.08089	163131.0
+139.05466	180641.0
+140.0497	332716.0
+141.05769	348146.0
+142.06525	1271766.0
+143.06068	2584610.0
+143.07307	643411.0
+154.06532	150404.0
+155.06065	150810.0
+156.06825	358067.0
+156.08081	843618.0
+158.08434	235445.0
+158.0966	250403.0
+159.09198	1057014.0
+166.06538	692025.0
+167.07332	885398.0
+168.06824	6869380.0
+173.10771	334158.0
+173.50755	193551.0
+181.07629	2021052.0
+182.08163	471666.0
+182.08427	7602030.0
+183.09206	8147444.0
+184.08679	232595.0
+185.09505	609372.0
+198.10313	499158.0
+199.11044	154902.0
+200.11862	13352280.0
+
+COMPOUND_NAME: Pyriproxyfen
 SCANNUMBER: 10159
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3230,35 +3231,35 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pyriproxyfen
 RETENTION_TIME: 7.483148
 PRECURSOR_MZ: 322.1441
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-91.05465    1995486.0
-95.04953    2794273.0
-96.04461    57722984.0
-105.04505   1487815.0
-105.0702    2138528.0
-115.05464   2166874.0
-119.04944   13154060.0
-128.06239   2789226.0
-129.07021   18069414.0
-133.06531   2250340.0
-134.07285   5007071.0
-141.07028   4802710.0
-153.07043   578116.0
-155.06065   601649.0
-157.06509   3489445.0
-170.07298   834102.0
-181.06517   682957.0
-185.05991   13867037.0
-186.06801   602621.0
-194.07315   653455.0
-199.07576   804230.0
-
+91.05465	1995486.0
+95.04953	2794273.0
+96.04461	57722984.0
+105.04505	1487815.0
+105.0702	2138528.0
+115.05464	2166874.0
+119.04944	13154060.0
+128.06239	2789226.0
+129.07021	18069414.0
+133.06531	2250340.0
+134.07285	5007071.0
+141.07028	4802710.0
+153.07043	578116.0
+155.06065	601649.0
+157.06509	3489445.0
+170.07298	834102.0
+181.06517	682957.0
+185.05991	13867037.0
+186.06801	602621.0
+194.07315	653455.0
+199.07576	804230.0
+
+COMPOUND_NAME: Mepronil
 SCANNUMBER: 5448
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3271,22 +3272,22 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mepronil
 RETENTION_TIME: 6.63015
 PRECURSOR_MZ: 270.1492
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 8
-91.05465    4818532.0
-107.04936   268915.0
-108.0449    232011.0
-109.0651    1528311.0
-111.04436   177960.0
-119.04979   16405699.0
-119.0592    353581.0
-136.03949   166339.0
-
+91.05465	4818532.0
+107.04936	268915.0
+108.0449	232011.0
+109.0651	1528311.0
+111.04436	177960.0
+119.04979	16405699.0
+119.0592	353581.0
+136.03949	166339.0
+
+COMPOUND_NAME: Spiroxamine_2
 SCANNUMBER: 3190
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3299,18 +3300,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spiroxamine_2
 RETENTION_TIME: 4.628222
 PRECURSOR_MZ: 298.2747
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-100.11219   10585697.0
-102.09142   415934.0
-126.12786   286929.0
-144.13857   10367585.0
-
+100.11219	10585697.0
+102.09142	415934.0
+126.12786	286929.0
+144.13857	10367585.0
+
+COMPOUND_NAME: Tebufenpyrad
 SCANNUMBER: 8797
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3323,31 +3324,31 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Tebufenpyrad
 RETENTION_TIME: 7.223254
 PRECURSOR_MZ: 334.1692
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 17
-90.01088    682936.0
-91.05441    694638.0
-105.0702    2926113.0
-107.08593   482744.0
-117.02172   17275010.0
-117.06997   1213127.0
-119.0857    4335492.0
-130.02946   271510.0
-131.08559   179894.0
-132.09351   4494128.0
-145.05318   15327344.0
-145.10149   224176.0
-147.11679   8812113.0
-171.03239   1499108.0
-188.05853   456215.0
-200.05861   396435.0
-334.16821   933979.0
-
+90.01088	682936.0
+91.05441	694638.0
+105.0702	2926113.0
+107.08593	482744.0
+117.02172	17275010.0
+117.06997	1213127.0
+119.0857	4335492.0
+130.02946	271510.0
+131.08559	179894.0
+132.09351	4494128.0
+145.05318	15327344.0
+145.10149	224176.0
+147.11679	8812113.0
+171.03239	1499108.0
+188.05853	456215.0
+200.05861	396435.0
+334.16821	933979.0
+
+COMPOUND_NAME: Terbumeton_1
 SCANNUMBER: 2214
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3360,30 +3361,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Terbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0
-85.07622    1248785.0
-86.03511    7693232.0
-96.05572    2045746.0
-97.03974    2776563.0
-99.06665    1175450.0
-100.05066   9824308.0
-110.04619   496522.0
-110.0716    223643.0
-114.06643   4195590.0
-128.08185   3094754.0
-138.07761   783556.0
-142.07253   19868644.0
-168.0881    278497.0
-170.10394   12296676.0
-184.11964   1858746.0
-
+85.05116	254026.0
+85.07622	1248785.0
+86.03511	7693232.0
+96.05572	2045746.0
+97.03974	2776563.0
+99.06665	1175450.0
+100.05066	9824308.0
+110.04619	496522.0
+110.0716	223643.0
+114.06643	4195590.0
+128.08185	3094754.0
+138.07761	783556.0
+142.07253	19868644.0
+168.0881	278497.0
+170.10394	12296676.0
+184.11964	1858746.0
+
+COMPOUND_NAME: Terbumeton_2
 SCANNUMBER: 2376
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3396,36 +3397,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Terbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0
-85.07622    1795800.0
-86.03511    4360152.0
-96.05572    3992152.0
-97.03974    3296917.0
-99.06665    489124.0
-100.05066   11922340.0
-110.04619   311190.0
-110.0716    143123.0
-113.0825    152844.0
-114.06643   5615716.0
-125.0461    170765.0
-127.09787   169642.0
-128.08185   4145137.0
-129.0112    167032.0
-138.07761   953215.0
-142.07253   8482599.0
-153.07755   208846.0
-168.0881    343548.0
-170.10394   12923365.0
-184.11964   137608.0
-226.16615   243943.0
-
+85.05116	203704.0
+85.07622	1795800.0
+86.03511	4360152.0
+96.05572	3992152.0
+97.03974	3296917.0
+99.06665	489124.0
+100.05066	11922340.0
+110.04619	311190.0
+110.0716	143123.0
+113.0825	152844.0
+114.06643	5615716.0
+125.0461	170765.0
+127.09787	169642.0
+128.08185	4145137.0
+129.0112	167032.0
+138.07761	953215.0
+142.07253	8482599.0
+153.07755	208846.0
+168.0881	343548.0
+170.10394	12923365.0
+184.11964	137608.0
+226.16615	243943.0
+
+COMPOUND_NAME: Triadimefon
 SCANNUMBER: 4753
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3438,48 +3439,48 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Triadimefon
 RETENTION_TIME: 6.495691
 PRECURSOR_MZ: 294.101
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 34
-91.05441    220380.0
-93.03366    110759.0
-94.04145    226678.0
-95.04928    293143.0
-98.99973    2161492.0
-103.03109   47635.0
-105.04505   158971.0
-107.04936   77343.0
-109.0651    56624.0
-110.03504   91263.0
-110.99978   78358.0
-111.04436   239293.0
-113.0154    1133437.0
-119.04944   129126.0
-119.06059   60561.0
-120.05734   170448.0
-121.03985   123630.0
-125.01533   88037.0
-126.99488   4331208.0
-127.03099   234800.0
-129.01041   2984985.0
-133.10155   53571.0
-137.01562   52817.0
-139.00583   1903109.0
-141.0105    4051184.0
-146.07265   75724.0
-147.08089   154110.0
-155.02592   1609516.0
-159.02092   270169.0
-161.09631   105167.0
-173.50877   58953.0
-175.07544   124355.0
-190.09877   46793.0
-197.073     124633.0
-
+91.05441	220380.0
+93.03366	110759.0
+94.04145	226678.0
+95.04928	293143.0
+98.99973	2161492.0
+103.03109	47635.0
+105.04505	158971.0
+107.04936	77343.0
+109.0651	56624.0
+110.03504	91263.0
+110.99978	78358.0
+111.04436	239293.0
+113.0154	1133437.0
+119.04944	129126.0
+119.06059	60561.0
+120.05734	170448.0
+121.03985	123630.0
+125.01533	88037.0
+126.99488	4331208.0
+127.03099	234800.0
+129.01041	2984985.0
+133.10155	53571.0
+137.01562	52817.0
+139.00583	1903109.0
+141.0105	4051184.0
+146.07265	75724.0
+147.08089	154110.0
+155.02592	1609516.0
+159.02092	270169.0
+161.09631	105167.0
+173.50877	58953.0
+175.07544	124355.0
+190.09877	46793.0
+197.073	124633.0
+
+COMPOUND_NAME: Trifloxystrobin
 SCANNUMBER: 8085
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3492,34 +3493,34 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Trifloxystrobin
 RETENTION_TIME: 7.117416
 PRECURSOR_MZ: 409.1378
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 20
-89.03905    311273.0
-91.05465    552137.0
-105.07049   281496.0
-116.05004   3644672.0
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+89.03905	311273.0
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+
+COMPOUND_NAME: Zoxamide
 SCANNUMBER: 7511
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3532,21 +3533,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Zoxamide
 RETENTION_TIME: 7.042906
 PRECURSOR_MZ: 336.0327
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-122.99966   189624.0
-158.97681   2350836.0
-160.99211   84080.0
-176.98717   132424.0
-186.97179   7551578.0
-186.98138   1310863.0
-203.99802   105210.0
-
+122.99966	189624.0
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+186.98138	1310863.0
+203.99802	105210.0
+
+COMPOUND_NAME: Quinoxyfen
 SCANNUMBER: 10658
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3559,42 +3560,42 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Quinoxyfen
 RETENTION_TIME: 7.693292
 PRECURSOR_MZ: 308.0046
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 28
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+
+COMPOUND_NAME: Rotenone
 SCANNUMBER: 10564
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3607,132 +3608,132 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Rotenone
 RETENTION_TIME: 7.674882
 PRECURSOR_MZ: 395.1498
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 118
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+
+COMPOUND_NAME: Secbumeton_1
 SCANNUMBER: 2214
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3745,30 +3746,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Secbumeton_1
 RETENTION_TIME: 3.185351
 PRECURSOR_MZ: 226.1667
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-85.05116    254026.0
-85.07622    1248785.0
-86.03511    7693232.0
-96.05572    2045746.0
-97.03974    2776563.0
-99.06665    1175450.0
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-
+85.05116	254026.0
+85.07622	1248785.0
+86.03511	7693232.0
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+
+COMPOUND_NAME: Secbumeton_2
 SCANNUMBER: 2376
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3781,36 +3782,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Secbumeton_2
 RETENTION_TIME: 3.288845
 PRECURSOR_MZ: 226.1663
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-85.05116    203704.0
-85.07622    1795800.0
-86.03511    4360152.0
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+85.05116	203704.0
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+
+COMPOUND_NAME: Spiroxamine_1
 SCANNUMBER: 3100
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3823,18 +3824,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spiroxamine_1
 RETENTION_TIME: 4.508498
 PRECURSOR_MZ: 298.2746
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-100.11219   3396827.0
-102.09142   137060.0
-126.12786   85740.0
-144.13857   3215019.0
-
+100.11219	3396827.0
+102.09142	137060.0
+126.12786	85740.0
+144.13857	3215019.0
+
+COMPOUND_NAME: Acibenzolar-S-methyl
 SCANNUMBER: 6504
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3847,33 +3848,33 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Acibenzolar-S-methyl
 RETENTION_TIME: 7.209623
 PRECURSOR_MZ: 210.9997
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
-90.96726    85952.0
-91.05441    657143.0
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-
+90.96726	85952.0
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+
+COMPOUND_NAME: Bupirimate
 SCANNUMBER: 3267
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3886,69 +3887,69 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Bupirimate
 RETENTION_TIME: 6.076324
 PRECURSOR_MZ: 317.1649
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 55
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+COMPOUND_NAME: Buprofezin
 SCANNUMBER: 5627
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3961,21 +3962,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Buprofezin
 RETENTION_TIME: 7.028851
 PRECURSOR_MZ: 306.1638
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-86.06017    3955916.0
-95.04928    722739.0
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+
+COMPOUND_NAME: Carboxin
 SCANNUMBER: 2650
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -3988,35 +3989,35 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Carboxin
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 236.0745
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
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+
+COMPOUND_NAME: Clethodim_1
 SCANNUMBER: 4128
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4029,107 +4030,107 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Clethodim_1
 RETENTION_TIME: 6.687163
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 93
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+COMPOUND_NAME: Clethodim_2
 SCANNUMBER: 7016
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4142,82 +4143,82 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Clethodim_2
 RETENTION_TIME: 7.277172
 PRECURSOR_MZ: 360.1401
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 68
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+
+COMPOUND_NAME: Clothianidin
 SCANNUMBER: 1358
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4230,26 +4231,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Clothianidin
 RETENTION_TIME: 2.767634
 PRECURSOR_MZ: 250.0162
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-113.01702   68898.0
-131.96729   1556136.0
-146.97801   24619.0
-168.04659   701063.0
-169.05435   2394222.0
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+113.01702	68898.0
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+250.01668	782407.0
+
+COMPOUND_NAME: Cyazofamid
 SCANNUMBER: 4651
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4262,28 +4263,28 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyazofamid
 RETENTION_TIME: 6.824718
 PRECURSOR_MZ: 325.0526
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-108.01175   7160721.0
-216.03249   215458.0
-217.0407    634975.0
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-225.11369   156877.0
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-
+108.01175	7160721.0
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+
+COMPOUND_NAME: Ethiprole
 SCANNUMBER: 2873
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4296,25 +4297,25 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ethiprole
 RETENTION_TIME: 5.828761
 PRECURSOR_MZ: 396.991
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-212.94865   522963.0
-227.9595    466048.0
-240.95441   720208.0
-254.9706    13822754.0
-263.97287   158454.0
-271.93167   238242.0
-288.95517   162603.0
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-315.97946   548987.0
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+212.94865	522963.0
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+350.94952	1933706.0
+
+COMPOUND_NAME: Ethofumesate
 SCANNUMBER: 3176
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4327,24 +4328,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ethofumesate
 RETENTION_TIME: 6.01901
 PRECURSOR_MZ: 287.0957
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-121.06523   2086509.0
-149.09618   158152.0
-161.0601    278315.0
-162.0676    51729.0
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+121.06523	2086509.0
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+287.09497	1000737.0
+
+COMPOUND_NAME: Fenamidone
 SCANNUMBER: 4022
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4357,37 +4358,37 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenamidone
 RETENTION_TIME: 6.626915
 PRECURSOR_MZ: 312.1172
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 23
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+236.11884	5452674.0
+237.04855	688489.0
+
+COMPOUND_NAME: Fipronil
 SCANNUMBER: 3428
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4400,58 +4401,58 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fipronil
 RETENTION_TIME: 6.367518
 PRECURSOR_MZ: 436.9474
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 44
-85.96982    4313.0
-113.00444   3712.0
-113.98832   5133.0
-139.99144   7362.0
-212.94781   4882.0
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-257.96988   6310.0
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-263.94986   4319.0
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-319.98468   18911.0
-332.98279   23894.0
-341.94772   7327.0
-350.94775   6206.0
-367.95102   6446.0
-
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+367.95102	6446.0
+
+COMPOUND_NAME: Flufenacet
 SCANNUMBER: 3663
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4464,19 +4465,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Flufenacet
 RETENTION_TIME: 6.476889
 PRECURSOR_MZ: 364.0744
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-124.05603   201655.0
-152.0509    5487354.0
-152.08713   528888.0
-194.09782   19271964.0
-364.07422   2107439.0
-
+124.05603	201655.0
+152.0509	5487354.0
+152.08713	528888.0
+194.09782	19271964.0
+364.07422	2107439.0
+
+COMPOUND_NAME: Hexythiazox
 SCANNUMBER: 7986
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4489,32 +4490,32 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Hexythiazox
 RETENTION_TIME: 7.46046
 PRECURSOR_MZ: 353.1096
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-115.0543    1419536.0
-116.06212   1728574.0
-117.05739   141175.0
-125.01533   77703.0
-132.08089   464129.0
-133.06488   142255.0
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-151.03107   3098662.0
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-210.01369   101590.0
-228.02509   203533.0
-
+115.0543	1419536.0
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+
+COMPOUND_NAME: Mefenacet
 SCANNUMBER: 6090
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4527,24 +4528,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mefenacet
 RETENTION_TIME: 7.143147
 PRECURSOR_MZ: 299.0857
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-91.05441    4904942.0
-93.07003    396728.0
-95.04928    309109.0
-103.05439   240325.0
-105.05748   315163.0
-118.06553   748880.0
-120.081     20302168.0
-136.02161   2145909.0
-148.0759    2833957.0
-152.01669   272045.0
-
+91.05441	4904942.0
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+148.0759	2833957.0
+152.01669	272045.0
+
+COMPOUND_NAME: Mesotrione
 SCANNUMBER: 1880
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4557,35 +4558,35 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mesotrione
 RETENTION_TIME: 4.438974
 PRECURSOR_MZ: 340.0492
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-92.0498     20384.0
-94.02896    22521.0
-95.01298    42541.0
-104.01339   1414098.0
-107.0131    68271.0
-108.02079   22960.0
-111.04435   27776.0
-119.01284   29585.0
-122.02398   38301.0
-136.03949   15704.0
-154.97983   175640.0
-166.0137    179306.0
-170.00336   47194.0
-182.0032    34021.0
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-216.00862   81842.0
-227.99644   875193.0
-260.02258   25724.0
-275.03772   37760.0
-293.04776   19676.0
-294.05606   18376.0
-
+92.0498	20384.0
+94.02896	22521.0
+95.01298	42541.0
+104.01339	1414098.0
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+294.05606	18376.0
+
+COMPOUND_NAME: Methoprotryne
 SCANNUMBER: 2365
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4598,29 +4599,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Methoprotryne
 RETENTION_TIME: 4.953537
 PRECURSOR_MZ: 272.1545
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.03273    1224280.0
-103.03277   469421.0
-108.05575   1098439.0
-116.0279    2387399.0
-125.0825    7238442.0
-150.07768   1073510.0
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-240.1284    1276547.0
-
+91.03273	1224280.0
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+240.1284	1276547.0
+
+COMPOUND_NAME: Metribuzin
 SCANNUMBER: 1932
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4633,76 +4634,76 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Metribuzin
 RETENTION_TIME: 4.458099
 PRECURSOR_MZ: 215.0965
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 62
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-87.00137    169483.0
-88.00926    84542.0
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+215.09644	112225.0
+
+COMPOUND_NAME: Prometryne
 SCANNUMBER: 2407
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4715,29 +4716,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Prometryne
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0
-91.03273    8009682.0
-96.05572    6069758.0
-102.03746   367626.0
-110.04619   4165152.0
-110.0716    444450.0
-113.0825    1093208.0
-116.0279    11189147.0
-138.07761   4951850.0
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-173.50693   425480.0
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-200.09659   2036050.0
-
+85.05116	4457818.0
+91.03273	8009682.0
+96.05572	6069758.0
+102.03746	367626.0
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+200.09659	2036050.0
+
+COMPOUND_NAME: Pyridaben
 SCANNUMBER: 8415
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4750,17 +4751,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Pyridaben
 RETENTION_TIME: 7.556859
 PRECURSOR_MZ: 365.1459
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-147.11726   1746679.0
-309.0834    39061400.0
-365.14478   6893662.0
-
+147.11726	1746679.0
+309.0834	39061400.0
+365.14478	6893662.0
+
+COMPOUND_NAME: Simetryn
 SCANNUMBER: 1608
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4773,26 +4774,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Simetryn
 RETENTION_TIME: 3.75983
 PRECURSOR_MZ: 214.1124
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.03273    299056.0
-96.05597    10435853.0
-102.03746   159989.0
-113.0825    349517.0
-116.0279    6039216.0
-124.08718   4340512.0
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-158.04967   123923.0
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-214.11266   506708.0
-
+91.03273	299056.0
+96.05597	10435853.0
+102.03746	159989.0
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+158.04967	123923.0
+166.10905	576911.0
+186.08095	411980.0
+214.11266	506708.0
+
+COMPOUND_NAME: Sulfentrazone
 SCANNUMBER: 2110
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4805,62 +4806,62 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Sulfentrazone
 RETENTION_TIME: 4.825635
 PRECURSOR_MZ: 386.99
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-92.03084    36986.0
-109.9793    24541.0
-111.99506   13105.0
-127.99009   18850.0
-136.99023   73690.0
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+287.99789	19349.0
+289.03033	15241.0
+306.99692	72556.0
+308.00412	68794.0
+336.99271	19232.0
+
+COMPOUND_NAME: Terbutryn
 SCANNUMBER: 2407
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4873,29 +4874,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Terbutryn
 RETENTION_TIME: 4.990861
 PRECURSOR_MZ: 242.1439
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-85.05116    4457818.0
-91.03273    8009682.0
-96.05572    6069758.0
-102.03746   367626.0
-110.04619   4165152.0
-110.0716    444450.0
-113.0825    1093208.0
-116.0279    11189147.0
-138.07761   4951850.0
-144.05917   3781341.0
-158.04646   408855.0
-158.04967   34215304.0
-173.50693   425480.0
-186.08095   16656961.0
-200.09659   2036050.0
-
+85.05116	4457818.0
+91.03273	8009682.0
+96.05572	6069758.0
+102.03746	367626.0
+110.04619	4165152.0
+110.0716	444450.0
+113.0825	1093208.0
+116.0279	11189147.0
+138.07761	4951850.0
+144.05917	3781341.0
+158.04646	408855.0
+158.04967	34215304.0
+173.50693	425480.0
+186.08095	16656961.0
+200.09659	2036050.0
+
+COMPOUND_NAME: Thiabendazole
 SCANNUMBER: 1232
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4908,21 +4909,21 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Thiabendazole
 RETENTION_TIME: 2.44406
 PRECURSOR_MZ: 202.0437
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 7
-92.0498     482307.0
-131.06062   3699935.0
-143.06068   408061.0
-158.07153   301732.0
-170.07179   139529.0
-175.03255   9873992.0
-202.04396   3731232.0
-
+92.0498	482307.0
+131.06062	3699935.0
+143.06068	408061.0
+158.07153	301732.0
+170.07179	139529.0
+175.03255	9873992.0
+202.04396	3731232.0
+
+COMPOUND_NAME: Thiacloprid
 SCANNUMBER: 1685
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4935,20 +4936,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Thiacloprid
 RETENTION_TIME: 4.159843
 PRECURSOR_MZ: 253.0315
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-90.03403    1177314.0
-91.04182    256154.0
-98.99973    1052050.0
-108.0446    146293.0
-126.01085   11655971.0
-144.02113   633179.0
-
+90.03403	1177314.0
+91.04182	256154.0
+98.99973	1052050.0
+108.0446	146293.0
+126.01085	11655971.0
+144.02113	633179.0
+
+COMPOUND_NAME: Thiamethoxam
 SCANNUMBER: 1108
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4961,24 +4962,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Thiamethoxam
 RETENTION_TIME: 2.35524
 PRECURSOR_MZ: 292.0273
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-131.96729   856494.0
-174.9729    61417.0
-180.04681   65222.0
-181.0547    129376.0
-210.05699   499700.0
-211.06477   3262623.0
-245.02655   33196.0
-246.0343    359117.0
-248.02554   112237.0
-292.02722   584625.0
-
+131.96729	856494.0
+174.9729	61417.0
+180.04681	65222.0
+181.0547	129376.0
+210.05699	499700.0
+211.06477	3262623.0
+245.02655	33196.0
+246.0343	359117.0
+248.02554	112237.0
+292.02722	584625.0
+
+COMPOUND_NAME: Tricyclazole
 SCANNUMBER: 2638
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -4991,24 +4992,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Tricyclazole
 RETENTION_TIME: 5.514598
 PRECURSOR_MZ: 190.0439
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-92.0498     1103195.0
-109.01101   3220386.0
-119.06059   619856.0
-127.02138   192273.0
-129.04501   178061.0
-130.04021   316945.0
-136.02161   16492967.0
-137.01691   212259.0
-163.03258   14491751.0
-190.04391   4390148.0
-
+92.0498	1103195.0
+109.01101	3220386.0
+119.06059	619856.0
+127.02138	192273.0
+129.04501	178061.0
+130.04021	316945.0
+136.02161	16492967.0
+137.01691	212259.0
+163.03258	14491751.0
+190.04391	4390148.0
+
+COMPOUND_NAME: Fenarimol
 SCANNUMBER: 2801
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5021,74 +5022,74 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenarimol
 RETENTION_TIME: 6.876775
 PRECURSOR_MZ: 331.0412
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 60
-129.01041   62692.0
-138.99483   4713270.0
-139.00581   348352.0
-140.02657   87193.0
-149.01559   101793.0
-156.06877   160067.0
-157.07619   145321.0
-160.97346   447898.0
-161.97681   363570.0
-164.0265    120667.0
-165.07053   109460.0
-178.07843   118150.0
-183.0555    74353.0
-184.06332   56066.0
-185.07138   63091.0
-189.07033   2498508.0
-192.02161   92048.0
-192.04518   47251.0
-199.0313    150848.0
-200.03886   96007.0
-203.07297   92058.0
-204.08092   678200.0
-205.06487   253030.0
-205.08929   197254.0
-206.07339   64967.0
-212.03918   81877.0
-216.08105   187436.0
-217.06558   157687.0
-219.0323    135275.0
-220.0406    48463.0
-223.03162   1274143.0
-224.03886   340107.0
-225.04663   54849.0
-231.0923    53552.0
-232.07594   380360.0
-232.09967   52199.0
-232.99239   244669.0
-233.08405   997290.0
-235.00783   124586.0
-238.04195   729158.0
-240.05751   690775.0
-241.04176   517674.0
-241.06586   115853.0
-242.08463   143951.0
-243.09258   198185.0
-250.04214   378960.0
-251.0031    434485.0
-251.02657   76166.0
-251.05006   585923.0
-252.03401   1565574.0
-259.00827   2379846.0
-259.08661   47950.0
-266.03717   318342.0
-267.04504   216878.0
-267.06848   215642.0
-268.05276   3869425.0
-276.03445   91579.0
-277.0527    143152.0
-278.06161   515869.0
-279.06857   114232.0
-
+129.01041	62692.0
+138.99483	4713270.0
+139.00581	348352.0
+140.02657	87193.0
+149.01559	101793.0
+156.06877	160067.0
+157.07619	145321.0
+160.97346	447898.0
+161.97681	363570.0
+164.0265	120667.0
+165.07053	109460.0
+178.07843	118150.0
+183.0555	74353.0
+184.06332	56066.0
+185.07138	63091.0
+189.07033	2498508.0
+192.02161	92048.0
+192.04518	47251.0
+199.0313	150848.0
+200.03886	96007.0
+203.07297	92058.0
+204.08092	678200.0
+205.06487	253030.0
+205.08929	197254.0
+206.07339	64967.0
+212.03918	81877.0
+216.08105	187436.0
+217.06558	157687.0
+219.0323	135275.0
+220.0406	48463.0
+223.03162	1274143.0
+224.03886	340107.0
+225.04663	54849.0
+231.0923	53552.0
+232.07594	380360.0
+232.09967	52199.0
+232.99239	244669.0
+233.08405	997290.0
+235.00783	124586.0
+238.04195	729158.0
+240.05751	690775.0
+241.04176	517674.0
+241.06586	115853.0
+242.08463	143951.0
+243.09258	198185.0
+250.04214	378960.0
+251.0031	434485.0
+251.02657	76166.0
+251.05006	585923.0
+252.03401	1565574.0
+259.00827	2379846.0
+259.08661	47950.0
+266.03717	318342.0
+267.04504	216878.0
+267.06848	215642.0
+268.05276	3869425.0
+276.03445	91579.0
+277.0527	143152.0
+278.06161	515869.0
+279.06857	114232.0
+
+COMPOUND_NAME: Fenbuconazole
 SCANNUMBER: 3202
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5101,23 +5102,23 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenbuconazole
 RETENTION_TIME: 7.045859
 PRECURSOR_MZ: 337.1223
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 9
-89.03882    491858.0
-91.05441    1708709.0
-103.05439   763259.0
-125.01532   31583906.0
-128.062     614101.0
-129.07021   1018109.0
-139.0309    716816.0
-155.06064   335216.0
-163.0309    736285.0
-
+89.03882	491858.0
+91.05441	1708709.0
+103.05439	763259.0
+125.01532	31583906.0
+128.062	614101.0
+129.07021	1018109.0
+139.0309	716816.0
+155.06064	335216.0
+163.0309	736285.0
+
+COMPOUND_NAME: Fluquinconazole
 SCANNUMBER: 3422
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5130,36 +5131,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fluquinconazole
 RETENTION_TIME: 7.093534
 PRECURSOR_MZ: 376.0173
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-108.02471   848273.0
-123.99523   983397.0
-126.03514   85852.0
-158.97679   294325.0
-163.03033   1264696.0
-181.04097   120423.0
-195.05714   105799.0
-243.01224   134077.0
-244.01985   783328.0
-251.97818   94741.0
-272.01474   3792436.0
-278.98978   1325774.0
-279.97287   100928.0
-287.02576   171499.0
-306.98392   7738432.0
-313.02911   148350.0
-314.03632   96754.0
-324.99539   291864.0
-331.97888   91552.0
-339.01056   449848.0
-349.00613   731296.0
-349.98984   271485.0
-
+108.02471	848273.0
+123.99523	983397.0
+126.03514	85852.0
+158.97679	294325.0
+163.03033	1264696.0
+181.04097	120423.0
+195.05714	105799.0
+243.01224	134077.0
+244.01985	783328.0
+251.97818	94741.0
+272.01474	3792436.0
+278.98978	1325774.0
+279.97287	100928.0
+287.02576	171499.0
+306.98392	7738432.0
+313.02911	148350.0
+314.03632	96754.0
+324.99539	291864.0
+331.97888	91552.0
+339.01056	449848.0
+349.00613	731296.0
+349.98984	271485.0
+
+COMPOUND_NAME: Flutriafol
 SCANNUMBER: 1408
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5172,25 +5173,25 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Flutriafol
 RETENTION_TIME: 5.240544
 PRECURSOR_MZ: 302.1111
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-109.04492   5549990.0
-113.03991   603136.0
-123.02199   197823.0
-123.02419   14667272.0
-123.03517   2231147.0
-137.03973   187845.0
-165.06996   216662.0
-194.05283   196543.0
-195.06081   577107.0
-214.05884   311976.0
-215.0668    353163.0
-
+109.04492	5549990.0
+113.03991	603136.0
+123.02199	197823.0
+123.02419	14667272.0
+123.03517	2231147.0
+137.03973	187845.0
+165.06996	216662.0
+194.05283	196543.0
+195.06081	577107.0
+214.05884	311976.0
+215.0668	353163.0
+
+COMPOUND_NAME: Fuberidazole
 SCANNUMBER: 1202
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5203,29 +5204,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fuberidazole
 RETENTION_TIME: 2.456748
 PRECURSOR_MZ: 185.0715
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-92.0498     2714348.0
-103.05439   924742.0
-118.05279   1356359.0
-119.06059   1561269.0
-128.04956   416024.0
-129.04501   934098.0
-129.05762   1711080.0
-130.06528   5627980.0
-131.06062   2006719.0
-142.05298   1703655.0
-143.06068   769483.0
-155.06064   2222038.0
-156.06877   35950644.0
-157.07619   39653584.0
-185.0714    6790632.0
-
+92.0498	2714348.0
+103.05439	924742.0
+118.05279	1356359.0
+119.06059	1561269.0
+128.04956	416024.0
+129.04501	934098.0
+129.05762	1711080.0
+130.06528	5627980.0
+131.06062	2006719.0
+142.05298	1703655.0
+143.06068	769483.0
+155.06064	2222038.0
+156.06877	35950644.0
+157.07619	39653584.0
+185.0714	6790632.0
+
+COMPOUND_NAME: Cyproconazole_1
 SCANNUMBER: 1619
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5238,18 +5239,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyproconazole_1
 RETENTION_TIME: 6.138374
 PRECURSOR_MZ: 292.122
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    111896.0
-125.01532   6537308.0
-138.99483   329090.0
-139.00581   166501.0
-
+89.03882	111896.0
+125.01532	6537308.0
+138.99483	329090.0
+139.00581	166501.0
+
+COMPOUND_NAME: Cyproconazole_2
 SCANNUMBER: 1786
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5262,18 +5263,18 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Cyproconazole_2
 RETENTION_TIME: 6.36811
 PRECURSOR_MZ: 292.1225
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 4
-89.03882    144933.0
-125.01532   8553550.0
-138.99483   403028.0
-139.00581   198856.0
-
+89.03882	144933.0
+125.01532	8553550.0
+138.99483	403028.0
+139.00581	198856.0
+
+COMPOUND_NAME: Diclobutrazol
 SCANNUMBER: 2657
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5286,25 +5287,25 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Diclobutrazol
 RETENTION_TIME: 6.830443
 PRECURSOR_MZ: 328.0983
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-122.99965   485826.0
-125.01532   529574.0
-137.01562   496542.0
-158.97626   45675696.0
-164.03891   599051.0
-172.9556    1689517.0
-172.99223   1044544.0
-174.97104   486149.0
-186.97108   498843.0
-190.96622   746907.0
-199.00793   579087.0
-
+122.99965	485826.0
+125.01532	529574.0
+137.01562	496542.0
+158.97626	45675696.0
+164.03891	599051.0
+172.9556	1689517.0
+172.99223	1044544.0
+174.97104	486149.0
+186.97108	498843.0
+190.96622	746907.0
+199.00793	579087.0
+
+COMPOUND_NAME: Difenoconazole
 SCANNUMBER: 4342
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5317,27 +5318,27 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Difenoconazole
 RETENTION_TIME: 7.351549
 PRECURSOR_MZ: 406.0727
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-129.07021   341601.0
-139.00626   338485.0
-141.01048   334473.0
-152.06247   924840.0
-153.07042   500230.0
-181.06517   598188.0
-187.03149   1315167.0
-188.03915   3752594.0
-215.02702   454036.0
-216.03418   363614.0
-223.00838   2665156.0
-251.0031    32513990.0
-264.98291   3756956.0
-
+129.07021	341601.0
+139.00626	338485.0
+141.01048	334473.0
+152.06247	924840.0
+153.07042	500230.0
+181.06517	598188.0
+187.03149	1315167.0
+188.03915	3752594.0
+215.02702	454036.0
+216.03418	363614.0
+223.00838	2665156.0
+251.0031	32513990.0
+264.98291	3756956.0
+
+COMPOUND_NAME: Diniconazole
 SCANNUMBER: 3119
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5350,66 +5351,66 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Diniconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 326.0832
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 52
-87.0807     115189.0
-110.0716    52760.0
-123.00002   65949.0
-136.00755   116731.0
-137.01562   125799.0
-141.07028   87788.0
-143.08594   53581.0
-145.0649    52799.0
-148.08749   54447.0
-150.02344   61653.0
-153.07042   57255.0
-154.07816   75541.0
-158.97679   4013011.0
-162.0233    223821.0
-164.03891   43958.0
-165.01022   141964.0
-166.0183    79777.0
-169.10155   324107.0
-170.97658   348553.0
-172.95621   929271.0
-172.96719   160833.0
-172.99223   196389.0
-175.0313    83110.0
-176.03931   389366.0
-179.02609   125863.0
-180.03384   98155.0
-182.07175   55824.0
-182.97643   126111.0
-184.99236   46623.0
-185.98766   43685.0
-189.0215    81465.0
-189.04662   463062.0
-190.02985   105876.0
-191.02502   124599.0
-193.04185   237565.0
-196.99208   133380.0
-203.03725   47288.0
-203.06287   40626.0
-204.07076   337511.0
-205.01678   42726.0
-207.0574    131489.0
-209.9998    62865.0
-216.03247   187324.0
-217.0407    287524.0
-224.01547   69804.0
-230.04839   54464.0
-234.04297   67828.0
-240.0096    86885.0
-252.00932   126391.0
-264.0097    43206.0
-270.01987   48934.0
-278.02554   102202.0
-
+87.0807	115189.0
+110.0716	52760.0
+123.00002	65949.0
+136.00755	116731.0
+137.01562	125799.0
+141.07028	87788.0
+143.08594	53581.0
+145.0649	52799.0
+148.08749	54447.0
+150.02344	61653.0
+153.07042	57255.0
+154.07816	75541.0
+158.97679	4013011.0
+162.0233	223821.0
+164.03891	43958.0
+165.01022	141964.0
+166.0183	79777.0
+169.10155	324107.0
+170.97658	348553.0
+172.95621	929271.0
+172.96719	160833.0
+172.99223	196389.0
+175.0313	83110.0
+176.03931	389366.0
+179.02609	125863.0
+180.03384	98155.0
+182.07175	55824.0
+182.97643	126111.0
+184.99236	46623.0
+185.98766	43685.0
+189.0215	81465.0
+189.04662	463062.0
+190.02985	105876.0
+191.02502	124599.0
+193.04185	237565.0
+196.99208	133380.0
+203.03725	47288.0
+203.06287	40626.0
+204.07076	337511.0
+205.01678	42726.0
+207.0574	131489.0
+209.9998	62865.0
+216.03247	187324.0
+217.0407	287524.0
+224.01547	69804.0
+230.04839	54464.0
+234.04297	67828.0
+240.0096	86885.0
+252.00932	126391.0
+264.0097	43206.0
+270.01987	48934.0
+278.02554	102202.0
+
+COMPOUND_NAME: Epoxiconazole
 SCANNUMBER: 3124
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5422,26 +5423,26 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Epoxiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 330.0806
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 12
-91.05464    783917.0
-101.03878   454726.0
-113.01572   623551.0
-113.04023   604178.0
-119.04978   1591248.0
-121.04307   362239.0
-121.04521   27069946.0
-123.02455   5942544.0
-123.03517   2030362.0
-129.04501   7068444.0
-138.99483   468356.0
-141.01048   1219612.0
-
+91.05464	783917.0
+101.03878	454726.0
+113.01572	623551.0
+113.04023	604178.0
+119.04978	1591248.0
+121.04307	362239.0
+121.04521	27069946.0
+123.02455	5942544.0
+123.03517	2030362.0
+129.04501	7068444.0
+138.99483	468356.0
+141.01048	1219612.0
+
+COMPOUND_NAME: Etaconazole
 SCANNUMBER: 2581
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5454,24 +5455,24 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Etaconazole
 RETENTION_TIME: 6.802904
 PRECURSOR_MZ: 328.0626
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 10
-122.99965   480348.0
-125.01532   599928.0
-137.01562   455760.0
-158.97626   39434140.0
-164.03891   610435.0
-172.9556    1469728.0
-172.99223   970218.0
-174.97166   597883.0
-190.96622   527039.0
-199.00793   567443.0
-
+122.99965	480348.0
+125.01532	599928.0
+137.01562	455760.0
+158.97626	39434140.0
+164.03891	610435.0
+172.9556	1469728.0
+172.99223	970218.0
+174.97166	597883.0
+190.96622	527039.0
+199.00793	567443.0
+
+COMPOUND_NAME: Ethirimol
 SCANNUMBER: 1043
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5484,46 +5485,46 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ethirimol
 RETENTION_TIME: 2.246086
 PRECURSOR_MZ: 210.1608
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 32
-93.07027    325229.0
-95.06072    869968.0
-95.08585    891568.0
-96.0446     781962.0
-97.03999    1008744.0
-98.06031    16588468.0
-105.07019   215544.0
-107.07314   1858556.0
-109.0761    345145.0
-110.06044   242964.0
-110.0716    341679.0
-110.09671   170712.0
-111.07922   353713.0
-112.11221   261603.0
-114.06642   269861.0
-120.081     391118.0
-122.07138   761007.0
-122.08405   230087.0
-122.09672   693029.0
-123.05569   456004.0
-124.06344   347297.0
-138.06627   3057256.0
-139.07446   2046408.0
-140.10709   14705233.0
-150.10286   1256237.0
-152.08211   570565.0
-165.10242   2897067.0
-166.09755   407251.0
-167.10577   1091732.0
-182.12912   2661313.0
-193.13402   1554662.0
-210.15997   2414378.0
-
+93.07027	325229.0
+95.06072	869968.0
+95.08585	891568.0
+96.0446	781962.0
+97.03999	1008744.0
+98.06031	16588468.0
+105.07019	215544.0
+107.07314	1858556.0
+109.0761	345145.0
+110.06044	242964.0
+110.0716	341679.0
+110.09671	170712.0
+111.07922	353713.0
+112.11221	261603.0
+114.06642	269861.0
+120.081	391118.0
+122.07138	761007.0
+122.08405	230087.0
+122.09672	693029.0
+123.05569	456004.0
+124.06344	347297.0
+138.06627	3057256.0
+139.07446	2046408.0
+140.10709	14705233.0
+150.10286	1256237.0
+152.08211	570565.0
+165.10242	2897067.0
+166.09755	407251.0
+167.10577	1091732.0
+182.12912	2661313.0
+193.13402	1554662.0
+210.15997	2414378.0
+
+COMPOUND_NAME: Hexaconazole
 SCANNUMBER: 2543
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5536,30 +5537,30 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Hexaconazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 314.0833
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 16
-115.05463   149487.0
-123.00002   104704.0
-125.0157    1580755.0
-129.01041   156034.0
-136.00755   162737.0
-139.00626   458884.0
-146.97656   554008.0
-149.01559   424582.0
-150.02344   1003022.0
-153.01047   351412.0
-158.97679   7629371.0
-170.97658   545468.0
-172.99223   112377.0
-174.97166   740773.0
-184.99236   690533.0
-188.98734   151249.0
-
+115.05463	149487.0
+123.00002	104704.0
+125.0157	1580755.0
+129.01041	156034.0
+136.00755	162737.0
+139.00626	458884.0
+146.97656	554008.0
+149.01559	424582.0
+150.02344	1003022.0
+153.01047	351412.0
+158.97679	7629371.0
+170.97658	545468.0
+172.99223	112377.0
+174.97166	740773.0
+184.99236	690533.0
+188.98734	151249.0
+
+COMPOUND_NAME: Ipconazole
 SCANNUMBER: 3476
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5572,32 +5573,32 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Ipconazole
 RETENTION_TIME: 7.112235
 PRECURSOR_MZ: 334.1694
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 18
-89.03882    79221.0
-95.08585    152078.0
-109.10148   351087.0
-115.05463   110112.0
-116.06245   125067.0
-125.01532   7756546.0
-128.06239   168573.0
-130.078     83461.0
-139.03134   219182.0
-142.07797   176298.0
-149.01559   120448.0
-151.03107   544953.0
-155.06064   99629.0
-156.09335   164234.0
-163.0309    672001.0
-165.04663   173374.0
-177.04655   269267.0
-191.06258   291856.0
-
+89.03882	79221.0
+95.08585	152078.0
+109.10148	351087.0
+115.05463	110112.0
+116.06245	125067.0
+125.01532	7756546.0
+128.06239	168573.0
+130.078	83461.0
+139.03134	219182.0
+142.07797	176298.0
+149.01559	120448.0
+151.03107	544953.0
+155.06064	99629.0
+156.09335	164234.0
+163.0309	672001.0
+165.04663	173374.0
+177.04655	269267.0
+191.06258	291856.0
+
+COMPOUND_NAME: Metconazole
 SCANNUMBER: 3161
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5610,27 +5611,27 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Metconazole
 RETENTION_TIME: 7.017605
 PRECURSOR_MZ: 320.1538
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-95.08585    468079.0
-107.08563   155599.0
-125.01532   7873925.0
-128.06239   109318.0
-139.0309    414801.0
-141.07028   83342.0
-142.07797   413140.0
-151.03107   437268.0
-156.09335   90865.0
-163.0309    398692.0
-165.04663   82686.0
-177.04655   645875.0
-191.06258   194319.0
-
+95.08585	468079.0
+107.08563	155599.0
+125.01532	7873925.0
+128.06239	109318.0
+139.0309	414801.0
+141.07028	83342.0
+142.07797	413140.0
+151.03107	437268.0
+156.09335	90865.0
+163.0309	398692.0
+165.04663	82686.0
+177.04655	645875.0
+191.06258	194319.0
+
+COMPOUND_NAME: Nuarimol
 SCANNUMBER: 1883
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5643,73 +5644,73 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Nuarimol
 RETENTION_TIME: 6.452959
 PRECURSOR_MZ: 315.0705
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
-113.03991   15277.0
-123.02419   689099.0
-123.03554   68936.0
-128.04956   14564.0
-129.01041   14843.0
-133.0451    22041.0
-138.99483   1332636.0
-139.00581   94456.0
-140.02657   19300.0
-146.06032   14189.0
-148.05606   39683.0
-149.01559   14981.0
-155.06064   19858.0
-156.06824   55221.0
-157.07619   36997.0
-164.0265    18608.0
-175.06673   21221.0
-176.05058   19072.0
-177.06996   49682.0
-183.0555    30209.0
-183.06081   88118.0
-184.06332   19768.0
-184.06868   59202.0
-196.06854   97299.0
-197.07671   61139.0
-203.0621    35166.0
-204.06998   19803.0
-204.08092   49291.0
-205.06487   29754.0
-207.06059   882384.0
-208.0686    634275.0
-209.07669   25592.0
-217.0218    165488.0
-219.03754   41019.0
-222.07198   384808.0
-223.03162   30017.0
-223.0799    43854.0
-224.08748   416242.0
-225.07111   247098.0
-225.09467   22048.0
-231.03761   14704.0
-232.07594   99246.0
-234.07179   197210.0
-235.032     192527.0
-235.05521   28642.0
-235.07939   264307.0
-236.06332   486776.0
-242.08463   14147.0
-243.03766   1030291.0
-250.06654   105369.0
-251.07462   143926.0
-251.0981    73184.0
-252.08234   1413294.0
-260.06421   35847.0
-261.08243   111553.0
-262.0907    121243.0
-263.09796   32958.0
-269.04013   16405.0
-270.04846   16960.0
-
+113.03991	15277.0
+123.02419	689099.0
+123.03554	68936.0
+128.04956	14564.0
+129.01041	14843.0
+133.0451	22041.0
+138.99483	1332636.0
+139.00581	94456.0
+140.02657	19300.0
+146.06032	14189.0
+148.05606	39683.0
+149.01559	14981.0
+155.06064	19858.0
+156.06824	55221.0
+157.07619	36997.0
+164.0265	18608.0
+175.06673	21221.0
+176.05058	19072.0
+177.06996	49682.0
+183.0555	30209.0
+183.06081	88118.0
+184.06332	19768.0
+184.06868	59202.0
+196.06854	97299.0
+197.07671	61139.0
+203.0621	35166.0
+204.06998	19803.0
+204.08092	49291.0
+205.06487	29754.0
+207.06059	882384.0
+208.0686	634275.0
+209.07669	25592.0
+217.0218	165488.0
+219.03754	41019.0
+222.07198	384808.0
+223.03162	30017.0
+223.0799	43854.0
+224.08748	416242.0
+225.07111	247098.0
+225.09467	22048.0
+231.03761	14704.0
+232.07594	99246.0
+234.07179	197210.0
+235.032	192527.0
+235.05521	28642.0
+235.07939	264307.0
+236.06332	486776.0
+242.08463	14147.0
+243.03766	1030291.0
+250.06654	105369.0
+251.07462	143926.0
+251.0981	73184.0
+252.08234	1413294.0
+260.06421	35847.0
+261.08243	111553.0
+262.0907	121243.0
+263.09796	32958.0
+269.04013	16405.0
+270.04846	16960.0
+
+COMPOUND_NAME: Paclobutrazol
 SCANNUMBER: 1764
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5722,36 +5723,36 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Paclobutrazol
 RETENTION_TIME: 6.358851
 PRECURSOR_MZ: 294.1362
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 22
-87.0807     394679.0
-89.03882    144548.0
-91.05441    100589.0
-95.04928    72012.0
-102.04659   60868.0
-103.05439   512214.0
-113.0154    191248.0
-115.0543    61507.0
-116.06211   61856.0
-125.01532   6037114.0
-126.01882   85997.0
-127.01254   4019573.0
-129.07021   226797.0
-130.078     602958.0
-137.01562   331896.0
-139.0309    780894.0
-140.99162   137268.0
-141.00285   65567.0
-141.01048   108664.0
-151.03107   202825.0
-165.04663   986782.0
-173.50876   86407.0
-
+87.0807	394679.0
+89.03882	144548.0
+91.05441	100589.0
+95.04928	72012.0
+102.04659	60868.0
+103.05439	512214.0
+113.0154	191248.0
+115.0543	61507.0
+116.06211	61856.0
+125.01532	6037114.0
+126.01882	85997.0
+127.01254	4019573.0
+129.07021	226797.0
+130.078	602958.0
+137.01562	331896.0
+139.0309	780894.0
+140.99162	137268.0
+141.00285	65567.0
+141.01048	108664.0
+151.03107	202825.0
+165.04663	986782.0
+173.50876	86407.0
+
+COMPOUND_NAME: Penconazole
 SCANNUMBER: 2459
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5764,19 +5765,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Penconazole
 RETENTION_TIME: 6.747501
 PRECURSOR_MZ: 284.0724
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-102.04659   746383.0
-122.99965   1405085.0
-137.01562   2859486.0
-158.97626   62049868.0
-172.99223   3885430.0
-
+102.04659	746383.0
+122.99965	1405085.0
+137.01562	2859486.0
+158.97626	62049868.0
+172.99223	3885430.0
+
+COMPOUND_NAME: Propiconazole
 SCANNUMBER: 3131
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5789,19 +5790,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Propiconazole
 RETENTION_TIME: 6.999194
 PRECURSOR_MZ: 342.0777
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-122.99965   303053.0
-158.97626   24240670.0
-172.9556    1323126.0
-186.97108   391981.0
-190.96622   431621.0
-
+122.99965	303053.0
+158.97626	24240670.0
+172.9556	1323126.0
+186.97108	391981.0
+190.96622	431621.0
+
+COMPOUND_NAME: Tebuconazole
 SCANNUMBER: 2993
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5814,29 +5815,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Tebuconazole
 RETENTION_TIME: 6.933391
 PRECURSOR_MZ: 308.1532
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-89.03882    78455.0
-103.05439   150981.0
-115.0543    806550.0
-116.06211   1104744.0
-125.01532   7312966.0
-129.07021   192428.0
-130.078     394675.0
-133.06488   89665.0
-137.01562   81241.0
-139.0309    552019.0
-143.06068   143813.0
-144.09352   109186.0
-151.03107   2225088.0
-165.04663   474739.0
-179.0621    93619.0
-
+89.03882	78455.0
+103.05439	150981.0
+115.0543	806550.0
+116.06211	1104744.0
+125.01532	7312966.0
+129.07021	192428.0
+130.078	394675.0
+133.06488	89665.0
+137.01562	81241.0
+139.0309	552019.0
+143.06068	143813.0
+144.09352	109186.0
+151.03107	2225088.0
+165.04663	474739.0
+179.0621	93619.0
+
+COMPOUND_NAME: Tetraconazole
 SCANNUMBER: 1845
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5849,20 +5850,20 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Tetraconazole
 RETENTION_TIME: 6.434036
 PRECURSOR_MZ: 372.0302
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 6
-115.05463   210733.0
-149.01559   493803.0
-150.02344   1143618.0
-158.97679   15780315.0
-176.96693   301907.0
-184.99236   249943.0
-
+115.05463	210733.0
+149.01559	493803.0
+150.02344	1143618.0
+158.97679	15780315.0
+176.96693	301907.0
+184.99236	249943.0
+
+COMPOUND_NAME: Triflumizole
 SCANNUMBER: 2640
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5875,16 +5876,16 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Triflumizole
 RETENTION_TIME: 6.821252
 PRECURSOR_MZ: 346.094
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-278.05542   29552484.0
-346.09351   955540.0
-
+278.05542	29552484.0
+346.09351	955540.0
+
+COMPOUND_NAME: Triticonazole
 SCANNUMBER: 2549
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5897,73 +5898,73 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Triticonazole
 RETENTION_TIME: 6.793731
 PRECURSOR_MZ: 318.1369
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 59
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+
+COMPOUND_NAME: Spinetoram L
 SCANNUMBER: 3229
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -5976,35 +5977,35 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spinetoram L
 RETENTION_TIME: 6.970665
 PRECURSOR_MZ: 760.5021
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 21
-85.06505    76410.0
-87.04429    159491.0
-95.04928    101292.0
-97.06514    990457.0
-98.09655    3217928.0
-99.04415    293676.0
-99.08067    604833.0
-101.06004   88798.0
-111.04435   94328.0
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-
+85.06505	76410.0
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+213.09132	89441.0
+
+COMPOUND_NAME: Emamectin benzoate
 SCANNUMBER: 3373
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6017,25 +6018,25 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Emamectin benzoate
 RETENTION_TIME: 6.999389
 PRECURSOR_MZ: 886.5328
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 11
-95.04928    292923.0
-98.06031    268499.0
-108.08107   688810.0
-109.10148   229513.0
-114.0916    233366.0
-119.08569   201386.0
-123.11689   375128.0
-126.09174   1876739.0
-140.10709   213152.0
-158.11794   18414448.0
-173.50876   230972.0
-
+95.04928	292923.0
+98.06031	268499.0
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+126.09174	1876739.0
+140.10709	213152.0
+158.11794	18414448.0
+173.50876	230972.0
+
+COMPOUND_NAME: Fenpropimorph
 SCANNUMBER: 1283
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6048,28 +6049,28 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Fenpropimorph
 RETENTION_TIME: 4.613603
 PRECURSOR_MZ: 304.2642
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 14
-91.05441    1025363.0
-98.09655    5764430.0
-102.09142   427096.0
-105.0699    3838997.0
-107.08563   608609.0
-116.10709   2962134.0
-117.06997   1187727.0
-119.08569   5923314.0
-130.1226    4460902.0
-132.09351   5501752.0
-145.10147   350602.0
-147.11678   29169826.0
-161.13254   881881.0
-304.26379   2555976.0
-
+91.05441	1025363.0
+98.09655	5764430.0
+102.09142	427096.0
+105.0699	3838997.0
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+116.10709	2962134.0
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+161.13254	881881.0
+304.26379	2555976.0
+
+COMPOUND_NAME: Spirodiclofen
 SCANNUMBER: 4501
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6082,17 +6083,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spirodiclofen
 RETENTION_TIME: 7.279784
 PRECURSOR_MZ: 411.1127
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-313.03357   548684.0
-313.03952   12618725.0
-411.11246   2380661.0
-
+313.03357	548684.0
+313.03952	12618725.0
+411.11246	2380661.0
+
+COMPOUND_NAME: Spinosad
 SCANNUMBER: 2899
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6105,38 +6106,38 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spinosad
 RETENTION_TIME: 6.884336
 PRECURSOR_MZ: 732.4695
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 24
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-95.08585    281431.0
-97.06514    4107321.0
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-99.04415    1980639.0
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+85.06505	290872.0
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+
+COMPOUND_NAME: Spirotetramat
 SCANNUMBER: 1978
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6149,39 +6150,39 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spirotetramat
 RETENTION_TIME: 6.637813
 PRECURSOR_MZ: 374.1972
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 25
-117.07031   3145654.0
-119.08569   1788706.0
-131.08598   559926.0
-143.08594   1443391.0
-145.06535   755443.0
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-173.06003   2045691.0
-173.09608   1047769.0
-182.10933   614118.0
-183.11732   922964.0
-188.10699   1101991.0
-192.09375   469162.0
-197.13313   1231311.0
-207.11739   667038.0
-216.10236   45921764.0
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+117.07031	3145654.0
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+
+COMPOUND_NAME: Spinetoram J
 SCANNUMBER: 2785
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6194,33 +6195,33 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Spinetoram J
 RETENTION_TIME: 6.875065
 PRECURSOR_MZ: 748.4996
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 19
-87.04429    367892.0
-95.04928    288081.0
-97.06488    2777411.0
-98.09655    8992013.0
-99.04415    801171.0
-99.08067    1598443.0
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-
+87.04429	367892.0
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+
+COMPOUND_NAME: Hydramethylnon
 SCANNUMBER: 1646
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6233,62 +6234,62 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Hydramethylnon
 RETENTION_TIME: 6.67979
 PRECURSOR_MZ: 495.1986
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 48
-86.09703    592073.0
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-
+86.09703	592073.0
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+353.0658	262110.0
+366.07346	193709.0
+368.08932	5815862.0
+495.20059	2433116.0
+
+COMPOUND_NAME: Aminocarb_1
 SCANNUMBER: 742
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6301,19 +6302,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Aminocarb_1
 RETENTION_TIME: 0.8035756
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   176701.0
-122.06016   1917070.0
-136.07611   928093.0
-137.08363   8823033.0
-152.10725   186336.0
-
+120.05733	176701.0
+122.06016	1917070.0
+136.07611	928093.0
+137.08363	8823033.0
+152.10725	186336.0
+
+COMPOUND_NAME: Aminocarb_2
 SCANNUMBER: 1198
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6326,19 +6327,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Aminocarb_2
 RETENTION_TIME: 1.13997
 PRECURSOR_MZ: 209.129
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-120.05733   247123.0
-122.06016   2666029.0
-136.07611   1253139.0
-137.08363   12201258.0
-152.10725   242082.0
-
+120.05733	247123.0
+122.06016	2666029.0
+136.07611	1253139.0
+137.08363	12201258.0
+152.10725	242082.0
+
+COMPOUND_NAME: Propamocarb_1
 SCANNUMBER: 687
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6351,16 +6352,16 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Propamocarb_1
 RETENTION_TIME: 0.7535679
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     201548.0
-102.05516   5038638.0
-
+86.0966	201548.0
+102.05516	5038638.0
+
+COMPOUND_NAME: Propamocarb_2
 SCANNUMBER: 1108
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6373,16 +6374,16 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Propamocarb_2
 RETENTION_TIME: 1.081971
 PRECURSOR_MZ: 189.1603
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-86.0966     107829.0
-102.05516   2507023.0
-
+86.0966	107829.0
+102.05516	2507023.0
+
+COMPOUND_NAME: Formetanate_1
 SCANNUMBER: 711
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6395,27 +6396,27 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Formetanate_1
 RETENTION_TIME: 0.7730471
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 13
-93.03365    1796.0
-107.04935   1981.0
-111.04435   82262.0
-118.04142   1927.0
-120.04462   150907.0
-121.03984   67610.0
-122.06016   5909.0
-122.75254   1678.0
-150.98424   1930.0
-165.1024    143887.0
-173.50876   2616.0
-200.05632   2056.0
-208.52768   2170.0
-
+93.03365	1796.0
+107.04935	1981.0
+111.04435	82262.0
+118.04142	1927.0
+120.04462	150907.0
+121.03984	67610.0
+122.06016	5909.0
+122.75254	1678.0
+150.98424	1930.0
+165.1024	143887.0
+173.50876	2616.0
+200.05632	2056.0
+208.52768	2170.0
+
+COMPOUND_NAME: Formetanate_2
 SCANNUMBER: 1161
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6428,29 +6429,29 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Formetanate_2
 RETENTION_TIME: 1.13043
 PRECURSOR_MZ: 222.1239
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 15
-91.05441    6330.0
-93.03365    27201.0
-107.04935   4024.0
-111.04435   131558.0
-115.05429   3711.0
-117.06996   5571.0
-118.04177   4476.0
-120.04462   274740.0
-121.03984   113412.0
-122.06016   7843.0
-124.07605   4049.0
-135.04427   4178.0
-145.06488   3067.0
-164.95049   3848.0
-165.1024    263802.0
-
+91.05441	6330.0
+93.03365	27201.0
+107.04935	4024.0
+111.04435	131558.0
+115.05429	3711.0
+117.06996	5571.0
+118.04177	4476.0
+120.04462	274740.0
+121.03984	113412.0
+122.06016	7843.0
+124.07605	4049.0
+135.04427	4178.0
+145.06488	3067.0
+164.95049	3848.0
+165.1024	263802.0
+
+COMPOUND_NAME: Mexacarbate
 SCANNUMBER: 1328
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6463,19 +6464,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Mexacarbate
 RETENTION_TIME: 1.682191
 PRECURSOR_MZ: 223.1443
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-134.07283   2632951.0
-136.07611   26036728.0
-150.092     1572118.0
-151.09932   54847764.0
-166.12282   1541928.0
-
+134.07283	2632951.0
+136.07611	26036728.0
+150.092	1572118.0
+151.09932	54847764.0
+166.12282	1541928.0
+
+COMPOUND_NAME: Monceren
 SCANNUMBER: 3999
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6488,19 +6489,19 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Monceren
 RETENTION_TIME: 7.14553
 PRECURSOR_MZ: 329.1426
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 5
-89.03881    550831.0
-94.06543    635265.0
-106.06545   446416.0
-125.01307   512150.0
-125.01532   37442116.0
-
+89.03881	550831.0
+94.06543	635265.0
+106.06545	446416.0
+125.01307	512150.0
+125.01532	37442116.0
+
+COMPOUND_NAME: Desmedipham
 SCANNUMBER: 2271
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6513,17 +6514,17 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Desmedipham
 RETENTION_TIME: 6.430396
 PRECURSOR_MZ: 301.1192
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 3
-136.03947   1773399.0
-154.04993   1002798.0
-182.08162   6480130.0
-
+136.03947	1773399.0
+154.04993	1002798.0
+182.08162	6480130.0
+
+COMPOUND_NAME: Phenmedipham
 SCANNUMBER: 2458
 IONMODE: Positive
 SPECTRUMTYPE: Centroid
@@ -6536,13 +6537,12 @@
 IONIZATION: ESI+
 LICENSE: CC BY-NC
 COMMENT: 
-COMPOUND_NAME: Phenmedipham
 RETENTION_TIME: 6.570995
 PRECURSOR_MZ: 301.1185
 ADDUCT: [M+H]+
 COLLISION_ENERGY: 
 INSTRUMENT_TYPE: LC-ESI-Orbitrap
 NUM PEAKS: 2
-136.03947   2596929.0
-168.06587   7038054.0
-
+136.03947	2596929.0
+168.06587	7038054.0
+
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/clean_metadata.msp
--- a/test-data/filtering/clean_metadata.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/clean_metadata.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,197 +1,197 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 57
-138.9121    10186226.0
-148.9337    1008656.0
-175.0641    26780143.0
-186.1095    2675456.0
-196.8658    21390430.0
-198.8647    21688594.0
-200.8848    7742528.0
-206.9034    26130980.0
-216.9205    32607700.0
-234.0134    2550129.0
-254.8252    23747536.0
-256.8215    31377637.0
-258.8237    15532799.0
-266.8652    9805546.0
-268.8537    3090354.0
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
-342.8093    3285552.0
-349.9455    2050695.0
-350.9875    6150799.0
-351.941     1965882.0
-366.8281    3253770.0
-370.7418    9765463.0
-372.7383    19374863.0
-382.8218    12815572.0
-384.8177    8311500.0
-392.7685    10913351.0
-413.2664    3965867.0
-426.7772    5431633.0
-428.7834    8554675.0
-434.7287    9943329.0
-436.8161    3705247.0
-440.7322    10603010.0
-442.7401    8271752.0
-450.7016    8762673.0
-460.7076    4528973.0
-462.7862    2123666.0
-484.7242    4273989.0
-486.7743    4886062.0
-488.6825    12267966.0
-492.744     7662344.0
-494.8953    7188793.0
-498.8794    6811405.0
-500.8484    6520691.0
-502.7832    3567833.0
-510.763     4989757.0
-518.7415    4243468.0
-546.6093    7177067.0
-550.6949    6104789.0
-566.5977    5171811.0
-612.6927    2005587.0
-676.6436    1982714.0
-800.4451    2792137.0
+138.9121	10186226.0
+148.9337	1008656.0
+175.0641	26780143.0
+186.1095	2675456.0
+196.8658	21390430.0
+198.8647	21688594.0
+200.8848	7742528.0
+206.9034	26130980.0
+216.9205	32607700.0
+234.0134	2550129.0
+254.8252	23747536.0
+256.8215	31377637.0
+258.8237	15532799.0
+266.8652	9805546.0
+268.8537	3090354.0
+306.9914	3169316.0
+312.7841	10051801.0
+316.7777	10734168.0
+322.8157	6317648.0
+324.9549	8619910.0
+334.849	4178412.0
+342.8093	3285552.0
+349.9455	2050695.0
+350.9875	6150799.0
+351.941	1965882.0
+366.8281	3253770.0
+370.7418	9765463.0
+372.7383	19374863.0
+382.8218	12815572.0
+384.8177	8311500.0
+392.7685	10913351.0
+413.2664	3965867.0
+426.7772	5431633.0
+428.7834	8554675.0
+434.7287	9943329.0
+436.8161	3705247.0
+440.7322	10603010.0
+442.7401	8271752.0
+450.7016	8762673.0
+460.7076	4528973.0
+462.7862	2123666.0
+484.7242	4273989.0
+486.7743	4886062.0
+488.6825	12267966.0
+492.744	7662344.0
+494.8953	7188793.0
+498.8794	6811405.0
+500.8484	6520691.0
+502.7832	3567833.0
+510.763	4989757.0
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+550.6949	6104789.0
+566.5977	5171811.0
+612.6927	2005587.0
+676.6436	1982714.0
+800.4451	2792137.0
 
+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 NUM PEAKS: 35
-131.1733    1971789.0
-267.2688    6103973.0
-279.0196    1946255.0
-289.6491    46498377.0
-301.1565    15185412.0
-309.1649    18045974.0
-310.1623    295359836.0
-311.1658    13124727.0
-312.0296    38757284.0
-330.6757    12666597.0
-525.375     1073323842.0
-526.3783    181668883.0
-527.3812    23642795.0
-551.3321    111616808.0
-552.3348    28340614.0
-553.3314    2609936.0
-562.3269    7538206.0
-578.2905    7578406.0
-619.3008    4742103.0
-624.296     11790213.0
-813.5403    25060147.0
-814.5336    5865975.0
-955.1171    2322927.0
-1047.7378   150394804.0
-1048.7399   90978863.0
-1049.7432   29946438.0
-1050.7453   6807767.0
-1069.7158   5074652.0
-1074.1979   3402288.0
-1075.1968   33352763.0
-1076.2004   10417953.0
-1101.6535   2023916.0
-1206.3127   3738816.0
-1216.8041   4439324.0
-1217.807    3565334.0
+131.1733	1971789.0
+267.2688	6103973.0
+279.0196	1946255.0
+289.6491	46498377.0
+301.1565	15185412.0
+309.1649	18045974.0
+310.1623	295359836.0
+311.1658	13124727.0
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+330.6757	12666597.0
+525.375	1073323842.0
+526.3783	181668883.0
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+551.3321	111616808.0
+552.3348	28340614.0
+553.3314	2609936.0
+562.3269	7538206.0
+578.2905	7578406.0
+619.3008	4742103.0
+624.296	11790213.0
+813.5403	25060147.0
+814.5336	5865975.0
+955.1171	2322927.0
+1047.7378	150394804.0
+1048.7399	90978863.0
+1049.7432	29946438.0
+1050.7453	6807767.0
+1069.7158	5074652.0
+1074.1979	3402288.0
+1075.1968	33352763.0
+1076.2004	10417953.0
+1101.6535	2023916.0
+1206.3127	3738816.0
+1216.8041	4439324.0
+1217.807	3565334.0
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 RETENTION_INDEX: None
 NUM PEAKS: 26
-265.2529    11366224.0
-266.2564    1420444.0
-279.6362    29849749.0
-280.6546    8848921.0
-288.6414    202172046.0
-378.2093    15309961.0
-379.1966    2902366.0
-522.3565    4089569222.0
-523.354     1201714423.0
-549.3267    63300808.0
-576.2749    7386007.0
-577.3074    2354251.0
-617.2778    2323470.0
-625.4543    4040374.0
-796.9808    13576738.0
-797.9841    6368973.0
-809.9883    12596682.0
-810.9916    6601055.0
-1043.7028   144351468.0
-1044.7068   83271854.0
-1045.706    27998321.0
-1046.7131   6505178.0
-1058.1594   20718345.0
-1059.1626   6608764.0
-1071.1639   15461047.0
-1072.1671   5096642.0
+265.2529	11366224.0
+266.2564	1420444.0
+279.6362	29849749.0
+280.6546	8848921.0
+288.6414	202172046.0
+378.2093	15309961.0
+379.1966	2902366.0
+522.3565	4089569222.0
+523.354	1201714423.0
+549.3267	63300808.0
+576.2749	7386007.0
+577.3074	2354251.0
+617.2778	2323470.0
+625.4543	4040374.0
+796.9808	13576738.0
+797.9841	6368973.0
+809.9883	12596682.0
+810.9916	6601055.0
+1043.7028	144351468.0
+1044.7068	83271854.0
+1045.706	27998321.0
+1046.7131	6505178.0
+1058.1594	20718345.0
+1059.1626	6608764.0
+1071.1639	15461047.0
+1072.1671	5096642.0
 
+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 RETENTION_INDEX: None
 NUM PEAKS: 24
-124.1405    6517662.0
-170.2437    1237313.0
-275.6336    28001849.0
-296.147     190395687.0
-482.3247    145772322.0
-483.3283    36245876.0
-496.34      12577588056.0
-497.3442    3337125302.0
-498.3462    532285213.0
-499.3493    68176083.0
-770.964     49250157.0
-771.9675    22666873.0
-783.9721    9839299.0
-784.9749    3622908.0
-949.6233    8009033.0
-950.6274    3674694.0
-991.6726    1420557258.0
-992.6749    763118028.0
-993.6787    239161906.0
-994.6801    53549573.0
-1017.6897   168186952.0
-1018.6656   120599518.0
-1019.6555   57647644.0
-1020.6591   12469103.0
+124.1405	6517662.0
+170.2437	1237313.0
+275.6336	28001849.0
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+482.3247	145772322.0
+483.3283	36245876.0
+496.34	12577588056.0
+497.3442	3337125302.0
+498.3462	532285213.0
+499.3493	68176083.0
+770.964	49250157.0
+771.9675	22666873.0
+783.9721	9839299.0
+784.9749	3622908.0
+949.6233	8009033.0
+950.6274	3674694.0
+991.6726	1420557258.0
+992.6749	763118028.0
+993.6787	239161906.0
+994.6801	53549573.0
+1017.6897	168186952.0
+1018.6656	120599518.0
+1019.6555	57647644.0
+1020.6591	12469103.0
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 RETENTION_INDEX: None
 NUM PEAKS: 20
-218.1386    14009249.0
-337.0623    88672453.0
-338.0654    8770055.0
-353.0361    37061354.0
-359.0443    48435582.0
-360.0459    5025128.0
-375.018     29159485.0
-376.0216    2740193.0
-381.0261    13522755.0
-396.9999    10317665.0
-417.0027    13822994.0
-418.9966    4386311.0
-432.9764    9779399.0
-438.9851    11307111.0
-440.9796    3364168.0
-454.9592    9820452.0
-456.9603    3774845.0
-470.9263    3632486.0
-512.8989    4072570.0
-572.871     3485486.0
+218.1386	14009249.0
+337.0623	88672453.0
+338.0654	8770055.0
+353.0361	37061354.0
+359.0443	48435582.0
+360.0459	5025128.0
+375.018	29159485.0
+376.0216	2740193.0
+381.0261	13522755.0
+396.9999	10317665.0
+417.0027	13822994.0
+418.9966	4386311.0
+432.9764	9779399.0
+438.9851	11307111.0
+440.9796	3364168.0
+454.9592	9820452.0
+456.9603	3774845.0
+470.9263	3632486.0
+512.8989	4072570.0
+572.871	3485486.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/default_filters.msp
--- a/test-data/filtering/default_filters.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/default_filters.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,199 +1,199 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 CHARGE: -1
 NUM PEAKS: 57
-138.9121    10186226.0
-148.9337    1008656.0
-175.0641    26780143.0
-186.1095    2675456.0
-196.8658    21390430.0
-198.8647    21688594.0
-200.8848    7742528.0
-206.9034    26130980.0
-216.9205    32607700.0
-234.0134    2550129.0
-254.8252    23747536.0
-256.8215    31377637.0
-258.8237    15532799.0
-266.8652    9805546.0
-268.8537    3090354.0
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
-342.8093    3285552.0
-349.9455    2050695.0
-350.9875    6150799.0
-351.941     1965882.0
-366.8281    3253770.0
-370.7418    9765463.0
-372.7383    19374863.0
-382.8218    12815572.0
-384.8177    8311500.0
-392.7685    10913351.0
-413.2664    3965867.0
-426.7772    5431633.0
-428.7834    8554675.0
-434.7287    9943329.0
-436.8161    3705247.0
-440.7322    10603010.0
-442.7401    8271752.0
-450.7016    8762673.0
-460.7076    4528973.0
-462.7862    2123666.0
-484.7242    4273989.0
-486.7743    4886062.0
-488.6825    12267966.0
-492.744     7662344.0
-494.8953    7188793.0
-498.8794    6811405.0
-500.8484    6520691.0
-502.7832    3567833.0
-510.763     4989757.0
-518.7415    4243468.0
-546.6093    7177067.0
-550.6949    6104789.0
-566.5977    5171811.0
-612.6927    2005587.0
-676.6436    1982714.0
-800.4451    2792137.0
+138.9121	10186226.0
+148.9337	1008656.0
+175.0641	26780143.0
+186.1095	2675456.0
+196.8658	21390430.0
+198.8647	21688594.0
+200.8848	7742528.0
+206.9034	26130980.0
+216.9205	32607700.0
+234.0134	2550129.0
+254.8252	23747536.0
+256.8215	31377637.0
+258.8237	15532799.0
+266.8652	9805546.0
+268.8537	3090354.0
+306.9914	3169316.0
+312.7841	10051801.0
+316.7777	10734168.0
+322.8157	6317648.0
+324.9549	8619910.0
+334.849	4178412.0
+342.8093	3285552.0
+349.9455	2050695.0
+350.9875	6150799.0
+351.941	1965882.0
+366.8281	3253770.0
+370.7418	9765463.0
+372.7383	19374863.0
+382.8218	12815572.0
+384.8177	8311500.0
+392.7685	10913351.0
+413.2664	3965867.0
+426.7772	5431633.0
+428.7834	8554675.0
+434.7287	9943329.0
+436.8161	3705247.0
+440.7322	10603010.0
+442.7401	8271752.0
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+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 CHARGE: -1
 NUM PEAKS: 35
-131.1733    1971789.0
-267.2688    6103973.0
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-1075.1968   33352763.0
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+1216.8041	4439324.0
+1217.807	3565334.0
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 CHARGE: -1
 NUM PEAKS: 26
-265.2529    11366224.0
-266.2564    1420444.0
-279.6362    29849749.0
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-288.6414    202172046.0
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+1059.1626	6608764.0
+1071.1639	15461047.0
+1072.1671	5096642.0
 
+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 CHARGE: -1
 NUM PEAKS: 24
-124.1405    6517662.0
-170.2437    1237313.0
-275.6336    28001849.0
-296.147     190395687.0
-482.3247    145772322.0
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-992.6749    763118028.0
-993.6787    239161906.0
-994.6801    53549573.0
-1017.6897   168186952.0
-1018.6656   120599518.0
-1019.6555   57647644.0
-1020.6591   12469103.0
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+1017.6897	168186952.0
+1018.6656	120599518.0
+1019.6555	57647644.0
+1020.6591	12469103.0
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 CHARGE: -1
 NUM PEAKS: 20
-218.1386    14009249.0
-337.0623    88672453.0
-338.0654    8770055.0
-353.0361    37061354.0
-359.0443    48435582.0
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-375.018     29159485.0
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-572.871     3485486.0
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+337.0623	88672453.0
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+381.0261	13522755.0
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+470.9263	3632486.0
+512.8989	4072570.0
+572.871	3485486.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/derive_precursor_mz_out.msp
--- a/test-data/filtering/derive_precursor_mz_out.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/derive_precursor_mz_out.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,7 +9,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -18,10 +18,11 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
+COMPOUND_NAME: Phenanthrene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -32,7 +33,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Phenanthrene
 RETENTION_TIME: None
 RETENTION_INDEX: 1832.9
 ADDUCT: [M]+
@@ -42,9 +42,9 @@
 PARENT_MASS: 177.070224
 PRECURSOR_MZ: 177.06967542009076
 NUM PEAKS: 5
-152.0619    0.1657993569424221
-176.062     0.24558560966311757
-177.06982   0.12764433529926775
-178.0775    1.0
-179.08078   0.16394988149600653
+152.0619	0.1657993569424221
+176.062	0.24558560966311757
+177.06982	0.12764433529926775
+178.0775	1.0
+179.08078	0.16394988149600653
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/mz_range.msp
--- a/test-data/filtering/mz_range.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/mz_range.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,129 +1,129 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 41
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
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-351.941     1965882.0
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-382.8218    12815572.0
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+566.5977	5171811.0
+612.6927	2005587.0
+676.6436	1982714.0
 
+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 NUM PEAKS: 16
-301.1565    15185412.0
-309.1649    18045974.0
-310.1623    295359836.0
-311.1658    13124727.0
-312.0296    38757284.0
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+619.3008	4742103.0
+624.296	11790213.0
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 NUM PEAKS: 11
-378.2093    15309961.0
-379.1966    2902366.0
-522.3565    4089569222.0
-523.354     1201714423.0
-549.3267    63300808.0
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+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 NUM PEAKS: 10
-482.3247    145772322.0
-483.3283    36245876.0
-496.34      12577588056.0
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+784.9749	3622908.0
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 NUM PEAKS: 19
-337.0623    88672453.0
-338.0654    8770055.0
-353.0361    37061354.0
-359.0443    48435582.0
-360.0459    5025128.0
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+470.9263	3632486.0
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+572.871	3485486.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/normalise_intensities.msp
--- a/test-data/filtering/normalise_intensities.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/normalise_intensities.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,194 +1,194 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 57
-138.9121    0.31238713555387226
-148.9337    0.03093306182282099
-175.0641    0.8212827951680125
-186.1095    0.08204982258791635
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-351.941     0.06028888882073866
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+612.6927	0.061506545999871196
+676.6436	0.06080508591528995
+800.4451	0.08562814917948829
 
+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 NUM PEAKS: 35
-131.1733    0.0018370867419900284
-267.2688    0.005686981655625982
-279.0196    0.0018132970906277511
-289.6491    0.04332185234360982
-301.1565    0.014148024487841387
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-311.1658    0.012228114653210135
-312.0296    0.03610959011940033
-330.6757    0.011801281686240601
-525.375     1.0
-526.3783    0.16925822001818533
-527.3812    0.022027643545069038
-551.3321    0.10399173449088443
-552.3348    0.026404532249270578
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-562.3269    0.0070232353973927655
-578.2905    0.007060689144739971
-619.3008    0.004418147454139941
-624.296     0.010984767633625341
-813.5403    0.023348169508005768
-814.5336    0.005465242427736922
-955.1171    0.0021642368399005527
-1047.7378   0.1401206216753359
-1048.7399   0.08476366539149328
-1049.7432   0.027900654796038715
-1050.7453   0.006342696149667753
-1069.7158   0.004727978454800783
-1074.1979   0.0031698615710057058
-1075.1968   0.03107427758042852
-1076.2004   0.009706253222314986
-1101.6535   0.0018856526994021623
-1206.3127   0.003483399747305716
-1216.8041   0.004136052723591693
-1217.807    0.0033217691254826334
+131.1733	0.0018370867419900284
+267.2688	0.005686981655625982
+279.0196	0.0018132970906277511
+289.6491	0.04332185234360982
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+311.1658	0.012228114653210135
+312.0296	0.03610959011940033
+330.6757	0.011801281686240601
+525.375	1.0
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+527.3812	0.022027643545069038
+551.3321	0.10399173449088443
+552.3348	0.026404532249270578
+553.3314	0.00243163889393971
+562.3269	0.0070232353973927655
+578.2905	0.007060689144739971
+619.3008	0.004418147454139941
+624.296	0.010984767633625341
+813.5403	0.023348169508005768
+814.5336	0.005465242427736922
+955.1171	0.0021642368399005527
+1047.7378	0.1401206216753359
+1048.7399	0.08476366539149328
+1049.7432	0.027900654796038715
+1050.7453	0.006342696149667753
+1069.7158	0.004727978454800783
+1074.1979	0.0031698615710057058
+1075.1968	0.03107427758042852
+1076.2004	0.009706253222314986
+1101.6535	0.0018856526994021623
+1206.3127	0.003483399747305716
+1216.8041	0.004136052723591693
+1217.807	0.0033217691254826334
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 NUM PEAKS: 26
-265.2529    0.0027793206039538215
-266.2564    0.00034733340430054716
-279.6362    0.0072989959038771346
-280.6546    0.002163778266032735
-288.6414    0.049436024927126176
-378.2093    0.0037436610481220017
-379.1966    0.0007096996877780199
-522.3565    1.0
-523.354     0.29384865685493955
-549.3267    0.015478600450010918
-576.2749    0.0018060599048590942
-577.3074    0.0005756721239330571
-617.2778    0.0005681454143142512
-625.4543    0.0009879705613649104
-796.9808    0.0033198455052339984
-797.9841    0.0015573701420036753
-809.9883    0.0030801977705220513
-810.9916    0.0016141198844341264
-1043.7028   0.035297475152995465
-1044.7068   0.020362011126266247
-1045.706    0.0068462763386867055
-1046.7131   0.0015906756058816994
-1058.1594   0.00506614361447774
-1059.1626   0.0016160049240511426
-1071.1639   0.0037806052815603864
-1072.1671   0.0012462539997079428
+265.2529	0.0027793206039538215
+266.2564	0.00034733340430054716
+279.6362	0.0072989959038771346
+280.6546	0.002163778266032735
+288.6414	0.049436024927126176
+378.2093	0.0037436610481220017
+379.1966	0.0007096996877780199
+522.3565	1.0
+523.354	0.29384865685493955
+549.3267	0.015478600450010918
+576.2749	0.0018060599048590942
+577.3074	0.0005756721239330571
+617.2778	0.0005681454143142512
+625.4543	0.0009879705613649104
+796.9808	0.0033198455052339984
+797.9841	0.0015573701420036753
+809.9883	0.0030801977705220513
+810.9916	0.0016141198844341264
+1043.7028	0.035297475152995465
+1044.7068	0.020362011126266247
+1045.706	0.0068462763386867055
+1046.7131	0.0015906756058816994
+1058.1594	0.00506614361447774
+1059.1626	0.0016160049240511426
+1071.1639	0.0037806052815603864
+1072.1671	0.0012462539997079428
 
+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 NUM PEAKS: 24
-124.1405    0.0005181964913289414
-170.2437    9.837442556482469e-05
-275.6336    0.002226328996889195
-296.147     0.015137694616192635
-482.3247    0.011589847063758851
-483.3283    0.00288178272643532
-496.34      1.0
-497.3442    0.2653231515567137
-498.3462    0.04232013408533278
-499.3493    0.005420441717160338
-770.964     0.003915707588825487
-771.9675    0.0018021637295703144
-783.9721    0.0007822882222085712
-784.9749    0.0002880447335267696
-949.6233    0.0006367701791743273
-950.6274    0.00029216205711611197
-991.6726    0.11294353509394345
-992.6749    0.06067284320350776
-993.6787    0.01901492598860482
-994.6801    0.004257539105397458
-1017.6897   0.013371955835345416
-1018.6656   0.00958844553208827
-1019.6555   0.004583362385803359
-1020.6591   0.0009913747329363162
+124.1405	0.0005181964913289414
+170.2437	9.837442556482469e-05
+275.6336	0.002226328996889195
+296.147	0.015137694616192635
+482.3247	0.011589847063758851
+483.3283	0.00288178272643532
+496.34	1.0
+497.3442	0.2653231515567137
+498.3462	0.04232013408533278
+499.3493	0.005420441717160338
+770.964	0.003915707588825487
+771.9675	0.0018021637295703144
+783.9721	0.0007822882222085712
+784.9749	0.0002880447335267696
+949.6233	0.0006367701791743273
+950.6274	0.00029216205711611197
+991.6726	0.11294353509394345
+992.6749	0.06067284320350776
+993.6787	0.01901492598860482
+994.6801	0.004257539105397458
+1017.6897	0.013371955835345416
+1018.6656	0.00958844553208827
+1019.6555	0.004583362385803359
+1020.6591	0.0009913747329363162
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 NUM PEAKS: 20
-218.1386    0.15798873862212878
-337.0623    1.0
-338.0654    0.09890394032518758
-353.0361    0.4179579198062785
-359.0443    0.5462303157441691
-360.0459    0.0566706776455141
-375.018     0.3288449119592981
-376.0216    0.03090241565776916
-381.0261    0.15250232222627247
-396.9999    0.1163570494660839
-417.0027    0.1558882553976487
-418.9966    0.049466444781898614
-432.9764    0.11028677643551825
-438.9851    0.12751548668671656
-440.9796    0.037939268467062706
-454.9592    0.11074974998154162
-456.9603    0.042570661713847026
-470.9263    0.04096521385282981
-512.8989    0.04592824335196862
-572.871     0.03930742730214083
+218.1386	0.15798873862212878
+337.0623	1.0
+338.0654	0.09890394032518758
+353.0361	0.4179579198062785
+359.0443	0.5462303157441691
+360.0459	0.0566706776455141
+375.018	0.3288449119592981
+376.0216	0.03090241565776916
+381.0261	0.15250232222627247
+396.9999	0.1163570494660839
+417.0027	0.1558882553976487
+418.9966	0.049466444781898614
+432.9764	0.11028677643551825
+438.9851	0.12751548668671656
+440.9796	0.037939268467062706
+454.9592	0.11074974998154162
+456.9603	0.042570661713847026
+470.9263	0.04096521385282981
+512.8989	0.04592824335196862
+572.871	0.03930742730214083
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/reduce_to_top_n_peaks.msp
--- a/test-data/filtering/reduce_to_top_n_peaks.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/reduce_to_top_n_peaks.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,57 +1,57 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 5
-175.0641    26780143.0
-206.9034    26130980.0
-216.9205    32607700.0
-254.8252    23747536.0
-256.8215    31377637.0
+175.0641	26780143.0
+206.9034	26130980.0
+216.9205	32607700.0
+254.8252	23747536.0
+256.8215	31377637.0
 
+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 NUM PEAKS: 5
-310.1623    295359836.0
-525.375     1073323842.0
-526.3783    181668883.0
-551.3321    111616808.0
-1047.7378   150394804.0
+310.1623	295359836.0
+525.375	1073323842.0
+526.3783	181668883.0
+551.3321	111616808.0
+1047.7378	150394804.0
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 NUM PEAKS: 5
-288.6414    202172046.0
-522.3565    4089569222.0
-523.354     1201714423.0
-1043.7028   144351468.0
-1044.7068   83271854.0
+288.6414	202172046.0
+522.3565	4089569222.0
+523.354	1201714423.0
+1043.7028	144351468.0
+1044.7068	83271854.0
 
+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 NUM PEAKS: 5
-496.34      12577588056.0
-497.3442    3337125302.0
-498.3462    532285213.0
-991.6726    1420557258.0
-992.6749    763118028.0
+496.34	12577588056.0
+497.3442	3337125302.0
+498.3462	532285213.0
+991.6726	1420557258.0
+992.6749	763118028.0
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 NUM PEAKS: 5
-218.1386    14009249.0
-337.0623    88672453.0
-353.0361    37061354.0
-359.0443    48435582.0
-375.018     29159485.0
+218.1386	14009249.0
+337.0623	88672453.0
+353.0361	37061354.0
+359.0443	48435582.0
+375.018	29159485.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/filtering/relative_intensity.msp
--- a/test-data/filtering/relative_intensity.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/filtering/relative_intensity.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,51 +1,51 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 16
-138.9121    10186226.0
-175.0641    26780143.0
-196.8658    21390430.0
-198.8647    21688594.0
-206.9034    26130980.0
-254.8252    23747536.0
-258.8237    15532799.0
-266.8652    9805546.0
-312.7841    10051801.0
-316.7777    10734168.0
-372.7383    19374863.0
-382.8218    12815572.0
-392.7685    10913351.0
-434.7287    9943329.0
-440.7322    10603010.0
-488.6825    12267966.0
+138.9121	10186226.0
+175.0641	26780143.0
+196.8658	21390430.0
+198.8647	21688594.0
+206.9034	26130980.0
+254.8252	23747536.0
+258.8237	15532799.0
+266.8652	9805546.0
+312.7841	10051801.0
+316.7777	10734168.0
+372.7383	19374863.0
+382.8218	12815572.0
+392.7685	10913351.0
+434.7287	9943329.0
+440.7322	10603010.0
+488.6825	12267966.0
 
+COMPOUND_NAME: C002
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C002
 RETENTION_TIME: 520.25
 RETENTION_INDEX: 1234.5
 NUM PEAKS: 0
 
+COMPOUND_NAME: C003
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C003
 RETENTION_TIME: 483.67
 NUM PEAKS: 0
 
+COMPOUND_NAME: C004
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C004
 RETENTION_TIME: 473.48
 NUM PEAKS: 0
 
+COMPOUND_NAME: C005
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C005
 RETENTION_TIME: 41.72
 NUM PEAKS: 3
-353.0361    37061354.0
-359.0443    48435582.0
-375.018     29159485.0
+353.0361	37061354.0
+359.0443	48435582.0
+375.018	29159485.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/metadata_merge/output.msp
--- a/test-data/metadata_merge/output.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/metadata_merge/output.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -8,8 +8,8 @@
 INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N
 SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
 NUM PEAKS: 2
-135.0       83.0
-136.0       999.0
+135.0	83.0
+136.0	999.0
 
 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N
 INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
@@ -22,7 +22,7 @@
 IONMODE: negative
 SMILES: C1=C(OC=C(C1=O)O)CO
 NUM PEAKS: 1
-141.0194    999.0
+141.0194	999.0
 
 INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
 INSTRUMENTTYPE: LC-ESI-ITFT
@@ -35,7 +35,7 @@
 INCHIKEY: nan
 SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
 NUM PEAKS: 3
-99.0917     6.0
-165.0698    2.0
-167.0856    999.0
+99.0917	6.0
+165.0698	2.0
+167.0856	999.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_key/out2_matchms_remove_key.msp
--- a/test-data/remove_key/out2_matchms_remove_key.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_key/out2_matchms_remove_key.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -2,183 +2,183 @@
 RETENTIONTIME: 38.74
 RETENTIONINDEX: -1
 NUM PEAKS: 57
-138.9121    10186226.0
-148.9337    1008656.0
-175.0641    26780143.0
-186.1095    2675456.0
-196.8658    21390430.0
-198.8647    21688594.0
-200.8848    7742528.0
-206.9034    26130980.0
-216.9205    32607700.0
-234.0134    2550129.0
-254.8252    23747536.0
-256.8215    31377637.0
-258.8237    15532799.0
-266.8652    9805546.0
-268.8537    3090354.0
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
-342.8093    3285552.0
-349.9455    2050695.0
-350.9875    6150799.0
-351.941     1965882.0
-366.8281    3253770.0
-370.7418    9765463.0
-372.7383    19374863.0
-382.8218    12815572.0
-384.8177    8311500.0
-392.7685    10913351.0
-413.2664    3965867.0
-426.7772    5431633.0
-428.7834    8554675.0
-434.7287    9943329.0
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 NAME: C002
 RETENTIONTIME: 520.25
 RETENTIONINDEX: 1234.5
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 NAME: C003
 RETENTIONTIME: 483.67
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 NAME: C004
 RETENTIONTIME: 473.48
 NUM PEAKS: 24
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 NAME: C005
 RETENTIONTIME: 41.72
 NUM PEAKS: 20
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diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_key/out_matchms_remove_key.msp
--- a/test-data/remove_key/out_matchms_remove_key.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_key/out_matchms_remove_key.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -3,187 +3,187 @@
 RETENTIONINDEX: -1
 SPECTRUMTYPE: Centroid
 NUM PEAKS: 57
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 NAME: C002
 RETENTIONTIME: 520.25
 RETENTIONINDEX: 1234.5
 SPECTRUMTYPE: Centroid
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 RETENTIONTIME: 473.48
 SPECTRUMTYPE: Centroid
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-375.018     29159485.0
-376.0216    2740193.0
-381.0261    13522755.0
-396.9999    10317665.0
-417.0027    13822994.0
-418.9966    4386311.0
-432.9764    9779399.0
-438.9851    11307111.0
-440.9796    3364168.0
-454.9592    9820452.0
-456.9603    3774845.0
-470.9263    3632486.0
-512.8989    4072570.0
-572.871     3485486.0
+218.1386	14009249.0
+337.0623	88672453.0
+338.0654	8770055.0
+353.0361	37061354.0
+359.0443	48435582.0
+360.0459	5025128.0
+375.018	29159485.0
+376.0216	2740193.0
+381.0261	13522755.0
+396.9999	10317665.0
+417.0027	13822994.0
+418.9966	4386311.0
+432.9764	9779399.0
+438.9851	11307111.0
+440.9796	3364168.0
+454.9592	9820452.0
+456.9603	3774845.0
+470.9263	3632486.0
+512.8989	4072570.0
+572.871	3485486.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_compound_name.msp
--- a/test-data/remove_spectra/require_compound_name.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_compound_name.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,40 +1,40 @@
+COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 FORMULA: C13H14O
 CASNO: 2000130-22-2
 ID: 7198
 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
-COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 PARENT_MASS: 186.1044655
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
 INCHI: nan
 NUM PEAKS: 20
-51.0        89.92
-63.0        89.92
-77.0        179.84
-88.0        39.96
-89.0        59.95
-91.0        49.95
-102.0       149.86
-113.0       49.95
-115.0       229.79
-127.0       139.87
-128.0       999.0
-129.0       199.82
-144.0       99.91
-155.0       119.89
-156.0       14.89
-157.0       1.1
-158.0       0.1
-186.0       39.96
-187.0       5.89
-188.0       0.5
+51.0	89.92
+63.0	89.92
+77.0	179.84
+88.0	39.96
+89.0	59.95
+91.0	49.95
+102.0	149.86
+113.0	49.95
+115.0	229.79
+127.0	139.87
+128.0	999.0
+129.0	199.82
+144.0	99.91
+155.0	119.89
+156.0	14.89
+157.0	1.1
+158.0	0.1
+186.0	39.96
+187.0	5.89
+188.0	0.5
 
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -42,44 +42,45 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 16
-138.9121    10186226.0
-175.0641    26780143.0
-196.8658    21390430.0
-198.8647    21688594.0
-206.9034    26130980.0
-254.8252    23747536.0
-258.8237    15532799.0
-266.8652    9805546.0
-312.7841    10051801.0
-316.7777    10734168.0
-372.7383    19374863.0
-382.8218    12815572.0
-392.7685    10913351.0
-434.7287    9943329.0
-440.7322    10603010.0
-488.6825    12267966.0
+138.9121	10186226.0
+175.0641	26780143.0
+196.8658	21390430.0
+198.8647	21688594.0
+206.9034	26130980.0
+254.8252	23747536.0
+258.8237	15532799.0
+266.8652	9805546.0
+312.7841	10051801.0
+316.7777	10734168.0
+372.7383	19374863.0
+382.8218	12815572.0
+392.7685	10913351.0
+434.7287	9943329.0
+440.7322	10603010.0
+488.6825	12267966.0
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -90,7 +91,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -100,7 +100,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_formula.msp
--- a/test-data/remove_spectra/require_formula.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_formula.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,40 +1,40 @@
+COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 FORMULA: C13H14O
 CASNO: 2000130-22-2
 ID: 7198
 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
-COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 PARENT_MASS: 186.1044655
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
 INCHI: nan
 NUM PEAKS: 20
-51.0        89.92
-63.0        89.92
-77.0        179.84
-88.0        39.96
-89.0        59.95
-91.0        49.95
-102.0       149.86
-113.0       49.95
-115.0       229.79
-127.0       139.87
-128.0       999.0
-129.0       199.82
-144.0       99.91
-155.0       119.89
-156.0       14.89
-157.0       1.1
-158.0       0.1
-186.0       39.96
-187.0       5.89
-188.0       0.5
+51.0	89.92
+63.0	89.92
+77.0	179.84
+88.0	39.96
+89.0	59.95
+91.0	49.95
+102.0	149.86
+113.0	49.95
+115.0	229.79
+127.0	139.87
+128.0	999.0
+129.0	199.82
+144.0	99.91
+155.0	119.89
+156.0	14.89
+157.0	1.1
+158.0	0.1
+186.0	39.96
+187.0	5.89
+188.0	0.5
 
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -42,21 +42,22 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -67,7 +68,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -77,7 +77,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_inchi.msp
--- a/test-data/remove_spectra/require_inchi.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_inchi.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,8 +1,8 @@
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -10,18 +10,18 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_inchi_removed_spectra.msp
--- a/test-data/remove_spectra/require_inchi_removed_spectra.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -7,65 +7,66 @@
 RETENTION_INDEX: 0.0
 SMILES: nan
 NUM PEAKS: 3
-292.0       999.0
-314.0       118.89
-348.0       734.24
+292.0	999.0
+314.0	118.89
+348.0	734.24
 
+COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 FORMULA: C13H14O
 CASNO: 2000130-22-2
 ID: 7198
 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
-COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 PARENT_MASS: 186.1044655
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
 INCHI: nan
 NUM PEAKS: 20
-51.0        89.92
-63.0        89.92
-77.0        179.84
-88.0        39.96
-89.0        59.95
-91.0        49.95
-102.0       149.86
-113.0       49.95
-115.0       229.79
-127.0       139.87
-128.0       999.0
-129.0       199.82
-144.0       99.91
-155.0       119.89
-156.0       14.89
-157.0       1.1
-158.0       0.1
-186.0       39.96
-187.0       5.89
-188.0       0.5
+51.0	89.92
+63.0	89.92
+77.0	179.84
+88.0	39.96
+89.0	59.95
+91.0	49.95
+102.0	149.86
+113.0	49.95
+115.0	229.79
+127.0	139.87
+128.0	999.0
+129.0	199.82
+144.0	99.91
+155.0	119.89
+156.0	14.89
+157.0	1.1
+158.0	0.1
+186.0	39.96
+187.0	5.89
+188.0	0.5
 
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 16
-138.9121    10186226.0
-175.0641    26780143.0
-196.8658    21390430.0
-198.8647    21688594.0
-206.9034    26130980.0
-254.8252    23747536.0
-258.8237    15532799.0
-266.8652    9805546.0
-312.7841    10051801.0
-316.7777    10734168.0
-372.7383    19374863.0
-382.8218    12815572.0
-392.7685    10913351.0
-434.7287    9943329.0
-440.7322    10603010.0
-488.6825    12267966.0
+138.9121	10186226.0
+175.0641	26780143.0
+196.8658	21390430.0
+198.8647	21688594.0
+206.9034	26130980.0
+254.8252	23747536.0
+258.8237	15532799.0
+266.8652	9805546.0
+312.7841	10051801.0
+316.7777	10734168.0
+372.7383	19374863.0
+382.8218	12815572.0
+392.7685	10913351.0
+434.7287	9943329.0
+440.7322	10603010.0
+488.6825	12267966.0
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -76,7 +77,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -86,7 +86,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_inchikey.msp
--- a/test-data/remove_spectra/require_inchikey.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_inchikey.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,7 +9,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -18,7 +18,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_precursor_mz.msp
--- a/test-data/remove_spectra/require_precursor_mz.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_precursor_mz.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,3 +1,4 @@
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -8,7 +9,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -18,7 +18,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_retention_index.msp
--- a/test-data/remove_spectra/require_retention_index.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_retention_index.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,40 +1,40 @@
+COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 FORMULA: C13H14O
 CASNO: 2000130-22-2
 ID: 7198
 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|
-COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol
 PARENT_MASS: 186.1044655
 RETENTION_INDEX: 1588.0
 PUBCHEMID: 130762197
 NOMINAL_MASS: 186
 INCHI: nan
 NUM PEAKS: 20
-51.0        89.92
-63.0        89.92
-77.0        179.84
-88.0        39.96
-89.0        59.95
-91.0        49.95
-102.0       149.86
-113.0       49.95
-115.0       229.79
-127.0       139.87
-128.0       999.0
-129.0       199.82
-144.0       99.91
-155.0       119.89
-156.0       14.89
-157.0       1.1
-158.0       0.1
-186.0       39.96
-187.0       5.89
-188.0       0.5
+51.0	89.92
+63.0	89.92
+77.0	179.84
+88.0	39.96
+89.0	59.95
+91.0	49.95
+102.0	149.86
+113.0	49.95
+115.0	229.79
+127.0	139.87
+128.0	999.0
+129.0	199.82
+144.0	99.91
+155.0	119.89
+156.0	14.89
+157.0	1.1
+158.0	0.1
+186.0	39.96
+187.0	5.89
+188.0	0.5
 
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -42,21 +42,22 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -67,7 +68,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -77,7 +77,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_retention_time.msp
--- a/test-data/remove_spectra/require_retention_time.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_retention_time.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,23 +1,23 @@
+COMPOUND_NAME: C001
 IONMODE: negative
 SPECTRUMTYPE: Centroid
-COMPOUND_NAME: C001
 RETENTION_TIME: 38.74
 RETENTION_INDEX: None
 NUM PEAKS: 16
-138.9121    10186226.0
-175.0641    26780143.0
-196.8658    21390430.0
-198.8647    21688594.0
-206.9034    26130980.0
-254.8252    23747536.0
-258.8237    15532799.0
-266.8652    9805546.0
-312.7841    10051801.0
-316.7777    10734168.0
-372.7383    19374863.0
-382.8218    12815572.0
-392.7685    10913351.0
-434.7287    9943329.0
-440.7322    10603010.0
-488.6825    12267966.0
+138.9121	10186226.0
+175.0641	26780143.0
+196.8658	21390430.0
+198.8647	21688594.0
+206.9034	26130980.0
+254.8252	23747536.0
+258.8237	15532799.0
+266.8652	9805546.0
+312.7841	10051801.0
+316.7777	10734168.0
+372.7383	19374863.0
+382.8218	12815572.0
+392.7685	10913351.0
+434.7287	9943329.0
+440.7322	10603010.0
+488.6825	12267966.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/remove_spectra/require_smiles.msp
--- a/test-data/remove_spectra/require_smiles.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/remove_spectra/require_smiles.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -1,8 +1,8 @@
+COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 FORMULA: C34H54O4
 CASNO: 2000774-54-3
 ID: 36905
 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|
-COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate
 PARENT_MASS: 526.40221
 RETENTION_INDEX: 3353.0
 PUBCHEMID: 236415
@@ -10,21 +10,22 @@
 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
 NUM PEAKS: 14
-189.0       419.62
-203.0       249.77
-216.0       149.86
-262.0       79.93
-276.0       49.95
-393.0       149.86
-423.0       219.8
-453.0       179.84
-466.0       999.0
-526.0       179.84
-527.0       68.94
-528.0       14.29
-529.0       2.1
-530.0       0.2
+189.0	419.62
+203.0	249.77
+216.0	149.86
+262.0	79.93
+276.0	49.95
+393.0	149.86
+423.0	219.8
+453.0	179.84
+466.0	999.0
+526.0	179.84
+527.0	68.94
+528.0	14.29
+529.0	2.1
+530.0	0.2
 
+COMPOUND_NAME: Perylene
 SCANNUMBER: -1
 IONMODE: positive
 SPECTRUMTYPE: Centroid
@@ -35,7 +36,6 @@
 INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
 IONIZATION: EI+
 LICENSE: CC BY-NC
-COMPOUND_NAME: Perylene
 RETENTION_TIME: None
 RETENTION_INDEX: 2886.9
 ADDUCT: [M]+
@@ -45,7 +45,7 @@
 PARENT_MASS: 251.08595400000002
 PRECURSOR_MZ: 251.08540542009078
 NUM PEAKS: 3
-250.07765   0.3282529462971431
-252.09323   1.0
-253.09656   0.20573802940517583
+250.07765	0.3282529462971431
+252.09323	1.0
+253.09656	0.20573802940517583
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/chunk-size/chunk_0.msp
--- a/test-data/split/chunk-size/chunk_0.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/chunk-size/chunk_0.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,81 +22,81 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 NUM PEAKS: 75
-51.0        2.66
-55.0        8.0
-57.0        7.33
-58.0        1.33
-59.0        1.33
-60.0        14.0
-61.0        1.33
-62.0        3.33
-63.0        3.33
-66.0        1.33
-68.0        8.66
-70.0        2.0
-72.0        5.33
-73.0        7.33
-74.0        3.33
-75.0        2.66
-76.0        2.0
-78.0        1.33
-80.0        4.0
-81.0        2.0
-82.0        1.33
-83.0        3.33
-86.0        12.66
-87.0        8.66
-92.0        2.0
-93.0        10.0
-94.0        6.0
-98.0        14.66
-99.0        83.33
-100.0       60.66
-104.0       4.0
-107.0       1.33
-108.0       1.33
-110.0       3.33
-112.0       1.33
-113.0       1.33
-115.0       1.33
-116.0       1.33
-120.0       1.33
-122.0       4.0
-123.0       2.66
-124.0       2.66
-125.0       2.0
-126.0       1.33
-134.0       1.33
-135.0       2.0
-137.0       1.33
-147.0       1.33
-149.0       2.0
-150.0       4.66
-151.0       3.33
-159.0       2.0
-162.0       2.0
-163.0       2.66
-173.0       2.0
-174.0       8.66
-175.0       4.66
-177.0       2.0
-187.0       5.33
-188.0       4.66
-189.0       56.66
-190.0       12.0
-191.0       16.66
-198.0       10.66
-199.0       9.33
-200.0       72.66
-201.0       99.99
-202.0       16.0
-203.0       1.33
-207.0       1.33
-214.0       1.33
-217.0       25.33
-218.0       5.33
-247.0       52.66
-248.0       10.16
+51.0	2.66
+55.0	8.0
+57.0	7.33
+58.0	1.33
+59.0	1.33
+60.0	14.0
+61.0	1.33
+62.0	3.33
+63.0	3.33
+66.0	1.33
+68.0	8.66
+70.0	2.0
+72.0	5.33
+73.0	7.33
+74.0	3.33
+75.0	2.66
+76.0	2.0
+78.0	1.33
+80.0	4.0
+81.0	2.0
+82.0	1.33
+83.0	3.33
+86.0	12.66
+87.0	8.66
+92.0	2.0
+93.0	10.0
+94.0	6.0
+98.0	14.66
+99.0	83.33
+100.0	60.66
+104.0	4.0
+107.0	1.33
+108.0	1.33
+110.0	3.33
+112.0	1.33
+113.0	1.33
+115.0	1.33
+116.0	1.33
+120.0	1.33
+122.0	4.0
+123.0	2.66
+124.0	2.66
+125.0	2.0
+126.0	1.33
+134.0	1.33
+135.0	2.0
+137.0	1.33
+147.0	1.33
+149.0	2.0
+150.0	4.66
+151.0	3.33
+159.0	2.0
+162.0	2.0
+163.0	2.66
+173.0	2.0
+174.0	8.66
+175.0	4.66
+177.0	2.0
+187.0	5.33
+188.0	4.66
+189.0	56.66
+190.0	12.0
+191.0	16.66
+198.0	10.66
+199.0	9.33
+200.0	72.66
+201.0	99.99
+202.0	16.0
+203.0	1.33
+207.0	1.33
+214.0	1.33
+217.0	25.33
+218.0	5.33
+247.0	52.66
+248.0	10.16
 
 NAME: 2,4-DINITROPHENOL
 SYNONYM: 2,4-DINITROPHENOL
@@ -122,70 +122,70 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 NUM PEAKS: 64
-51.0        27.22
-52.0        19.9
-53.0        61.8
-54.0        6.76
-55.0        13.95
-56.0        3.86
-57.0        11.52
-60.0        6.43
-61.0        13.38
-62.0        36.19
-63.0        61.37
-64.0        26.2
-65.0        6.74
-66.0        5.1
-67.0        7.43
-68.0        10.32
-69.0        29.16
-70.0        5.53
-71.0        6.11
-73.0        4.14
-74.0        3.92
-75.0        3.49
-76.0        4.33
-77.0        6.21
-78.0        5.1
-79.0        35.07
-80.0        9.85
-81.0        16.0
-82.0        5.37
-83.0        6.13
-84.0        2.96
-85.0        3.0
-90.0        12.01
-91.0        53.25
-92.0        28.32
-93.0        18.25
-94.0        3.51
-95.0        6.41
-96.0        5.43
-97.0        5.12
-98.0        2.43
-105.0       3.76
-106.0       6.35
-107.0       38.97
-108.0       7.11
-109.0       3.98
-111.0       2.63
-120.0       2.12
-121.0       4.45
-122.0       4.0
-123.0       3.14
-126.0       2.12
-136.0       2.77
-137.0       3.14
-138.0       3.55
-149.0       4.12
-153.0       4.02
-154.0       39.3
-155.0       3.16
-168.0       3.29
-183.0       3.26
-184.0       99.99
-185.0       8.17
-186.0       1.34
+51.0	27.22
+52.0	19.9
+53.0	61.8
+54.0	6.76
+55.0	13.95
+56.0	3.86
+57.0	11.52
+60.0	6.43
+61.0	13.38
+62.0	36.19
+63.0	61.37
+64.0	26.2
+65.0	6.74
+66.0	5.1
+67.0	7.43
+68.0	10.32
+69.0	29.16
+70.0	5.53
+71.0	6.11
+73.0	4.14
+74.0	3.92
+75.0	3.49
+76.0	4.33
+77.0	6.21
+78.0	5.1
+79.0	35.07
+80.0	9.85
+81.0	16.0
+82.0	5.37
+83.0	6.13
+84.0	2.96
+85.0	3.0
+90.0	12.01
+91.0	53.25
+92.0	28.32
+93.0	18.25
+94.0	3.51
+95.0	6.41
+96.0	5.43
+97.0	5.12
+98.0	2.43
+105.0	3.76
+106.0	6.35
+107.0	38.97
+108.0	7.11
+109.0	3.98
+111.0	2.63
+120.0	2.12
+121.0	4.45
+122.0	4.0
+123.0	3.14
+126.0	2.12
+136.0	2.77
+137.0	3.14
+138.0	3.55
+149.0	4.12
+153.0	4.02
+154.0	39.3
+155.0	3.16
+168.0	3.29
+183.0	3.26
+184.0	99.99
+185.0	8.17
+186.0	1.34
 
 NAME: 3,4-DICHLOROPHENOL
 SYNONYM: 3,4-DICHLOROPHENOL
@@ -211,42 +211,42 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 36
-51.0        2.25
-53.0        6.4
-60.0        4.13
-61.0        9.78
-62.0        20.36
-63.0        32.41
-64.0        5.58
-71.0        2.16
-72.0        8.31
-73.0        13.57
-74.0        6.23
-75.0        5.23
-81.0        8.28
-82.0        5.27
-83.0        2.81
-91.0        2.06
-97.0        6.25
-98.0        25.55
-99.0        33.74
-100.0       9.84
-101.0       12.32
-107.0       2.31
-109.0       2.08
-126.0       7.67
-127.0       3.67
-128.0       2.81
-133.0       5.09
-134.0       7.44
-135.0       3.61
-136.0       4.75
-161.0       3.6
-162.0       99.99
-163.0       8.7
-164.0       62.28
-165.0       4.54
-166.0       9.78
+51.0	2.25
+53.0	6.4
+60.0	4.13
+61.0	9.78
+62.0	20.36
+63.0	32.41
+64.0	5.58
+71.0	2.16
+72.0	8.31
+73.0	13.57
+74.0	6.23
+75.0	5.23
+81.0	8.28
+82.0	5.27
+83.0	2.81
+91.0	2.06
+97.0	6.25
+98.0	25.55
+99.0	33.74
+100.0	9.84
+101.0	12.32
+107.0	2.31
+109.0	2.08
+126.0	7.67
+127.0	3.67
+128.0	2.81
+133.0	5.09
+134.0	7.44
+135.0	3.61
+136.0	4.75
+161.0	3.6
+162.0	99.99
+163.0	8.7
+164.0	62.28
+165.0	4.54
+166.0	9.78
 
 NAME: 2,5-DICHLOROPHENOL
 SYNONYM: 2,5-DICHLOROPHENOL
@@ -272,48 +272,48 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 44
-51.0        5.05
-52.0        2.29
-53.0        22.87
-59.0        3.69
-60.0        16.58
-61.0        33.26
-62.0        62.1
-63.0        99.99
-64.0        11.61
-65.0        2.73
-66.0        4.11
-71.0        2.98
-72.0        12.03
-73.0        32.28
-74.0        12.69
-75.0        11.42
-81.0        6.65
-82.0        4.64
-83.0        3.82
-84.0        3.02
-85.0        2.81
-87.0        2.86
-89.0        2.17
-90.0        2.05
-91.0        6.28
-96.0        3.57
-97.0        15.64
-98.0        39.0
-99.0        33.72
-100.0       13.84
-101.0       10.87
-126.0       9.01
-127.0       3.11
-128.0       3.25
-133.0       6.28
-134.0       4.28
-135.0       4.21
-136.0       2.59
-161.0       11.74
-162.0       89.04
-163.0       12.37
-164.0       52.89
-165.0       4.62
-166.0       8.78
+51.0	5.05
+52.0	2.29
+53.0	22.87
+59.0	3.69
+60.0	16.58
+61.0	33.26
+62.0	62.1
+63.0	99.99
+64.0	11.61
+65.0	2.73
+66.0	4.11
+71.0	2.98
+72.0	12.03
+73.0	32.28
+74.0	12.69
+75.0	11.42
+81.0	6.65
+82.0	4.64
+83.0	3.82
+84.0	3.02
+85.0	2.81
+87.0	2.86
+89.0	2.17
+90.0	2.05
+91.0	6.28
+96.0	3.57
+97.0	15.64
+98.0	39.0
+99.0	33.72
+100.0	13.84
+101.0	10.87
+126.0	9.01
+127.0	3.11
+128.0	3.25
+133.0	6.28
+134.0	4.28
+135.0	4.21
+136.0	2.59
+161.0	11.74
+162.0	89.04
+163.0	12.37
+164.0	52.89
+165.0	4.62
+166.0	8.78
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/chunk-size/chunk_1.msp
--- a/test-data/split/chunk-size/chunk_1.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,39 +22,39 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 33
-53.0        7.25
-60.0        3.0
-61.0        8.88
-62.0        17.84
-63.0        70.92
-64.0        8.02
-65.0        2.01
-72.0        5.48
-73.0        12.35
-74.0        4.63
-75.0        4.81
-81.0        6.73
-82.0        4.37
-83.0        2.09
-91.0        3.83
-97.0        7.27
-98.0        34.04
-99.0        15.04
-100.0       13.17
-101.0       4.37
-107.0       2.61
-125.0       2.01
-126.0       33.42
-127.0       3.34
-128.0       11.41
-133.0       3.34
-135.0       2.17
-161.0       2.35
-162.0       99.99
-163.0       8.23
-164.0       63.43
-165.0       4.35
-166.0       9.91
+53.0	7.25
+60.0	3.0
+61.0	8.88
+62.0	17.84
+63.0	70.92
+64.0	8.02
+65.0	2.01
+72.0	5.48
+73.0	12.35
+74.0	4.63
+75.0	4.81
+81.0	6.73
+82.0	4.37
+83.0	2.09
+91.0	3.83
+97.0	7.27
+98.0	34.04
+99.0	15.04
+100.0	13.17
+101.0	4.37
+107.0	2.61
+125.0	2.01
+126.0	33.42
+127.0	3.34
+128.0	11.41
+133.0	3.34
+135.0	2.17
+161.0	2.35
+162.0	99.99
+163.0	8.23
+164.0	63.43
+165.0	4.35
+166.0	9.91
 
 NAME: 2,3-DICHLOROPHENOL
 SYNONYM: 2,3-DICHLOROPHENOL
@@ -80,48 +80,48 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 42
-51.0        4.43
-53.0        10.39
-60.0        9.21
-61.0        24.93
-62.0        43.19
-63.0        99.99
-64.0        12.57
-65.0        4.81
-66.0        3.39
-71.0        3.67
-72.0        15.34
-73.0        25.07
-74.0        11.84
-75.0        8.79
-81.0        4.78
-82.0        3.25
-83.0        2.63
-84.0        3.87
-85.0        2.49
-87.0        5.09
-89.0        2.21
-91.0        6.02
-96.0        3.11
-97.0        12.05
-98.0        35.88
-99.0        22.09
-100.0       13.5
-101.0       6.26
-107.0       3.33
-109.0       2.73
-125.0       3.11
-126.0       59.16
-127.0       5.61
-128.0       19.32
-133.0       5.33
-135.0       2.84
-161.0       2.52
-162.0       68.96
-163.0       6.51
-164.0       51.64
-165.0       2.9
-166.0       7.58
+51.0	4.43
+53.0	10.39
+60.0	9.21
+61.0	24.93
+62.0	43.19
+63.0	99.99
+64.0	12.57
+65.0	4.81
+66.0	3.39
+71.0	3.67
+72.0	15.34
+73.0	25.07
+74.0	11.84
+75.0	8.79
+81.0	4.78
+82.0	3.25
+83.0	2.63
+84.0	3.87
+85.0	2.49
+87.0	5.09
+89.0	2.21
+91.0	6.02
+96.0	3.11
+97.0	12.05
+98.0	35.88
+99.0	22.09
+100.0	13.5
+101.0	6.26
+107.0	3.33
+109.0	2.73
+125.0	3.11
+126.0	59.16
+127.0	5.61
+128.0	19.32
+133.0	5.33
+135.0	2.84
+161.0	2.52
+162.0	68.96
+163.0	6.51
+164.0	51.64
+165.0	2.9
+166.0	7.58
 
 NAME: 2,4-DICHLOROPHENOL
 SYNONYM: 2,4-DICHLOROPHENOL
@@ -147,43 +147,43 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 37
-51.0        3.07
-53.0        12.34
-60.0        6.21
-61.0        19.31
-62.0        35.08
-63.0        99.99
-64.0        10.24
-66.0        2.25
-71.0        3.05
-72.0        10.59
-73.0        19.52
-74.0        8.59
-75.0        6.44
-81.0        6.82
-82.0        4.45
-83.0        2.77
-84.0        2.03
-91.0        2.34
-96.0        3.78
-97.0        31.79
-98.0        38.03
-99.0        21.59
-100.0       13.06
-101.0       4.67
-125.0       4.82
-126.0       20.32
-127.0       3.76
-128.0       7.38
-133.0       4.02
-134.0       2.72
-135.0       2.64
-161.0       19.22
-162.0       94.19
-163.0       15.34
-164.0       55.32
-165.0       5.54
-166.0       9.19
+51.0	3.07
+53.0	12.34
+60.0	6.21
+61.0	19.31
+62.0	35.08
+63.0	99.99
+64.0	10.24
+66.0	2.25
+71.0	3.05
+72.0	10.59
+73.0	19.52
+74.0	8.59
+75.0	6.44
+81.0	6.82
+82.0	4.45
+83.0	2.77
+84.0	2.03
+91.0	2.34
+96.0	3.78
+97.0	31.79
+98.0	38.03
+99.0	21.59
+100.0	13.06
+101.0	4.67
+125.0	4.82
+126.0	20.32
+127.0	3.76
+128.0	7.38
+133.0	4.02
+134.0	2.72
+135.0	2.64
+161.0	19.22
+162.0	94.19
+163.0	15.34
+164.0	55.32
+165.0	5.54
+166.0	9.19
 
 NAME: 3,5-DICHLOROPHENOL
 SYNONYM: 3,5-DICHLOROPHENOL
@@ -209,36 +209,36 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 32
-51.0        1.24
-53.0        4.19
-60.0        3.61
-61.0        8.59
-62.0        16.38
-63.0        31.53
-64.0        4.94
-72.0        4.88
-73.0        10.01
-74.0        4.53
-75.0        3.92
-81.0        6.85
-82.0        4.37
-83.0        2.46
-97.0        7.3
-98.0        27.86
-99.0        28.43
-100.0       10.31
-101.0       9.88
-126.0       8.1
-127.0       4.51
-128.0       3.3
-133.0       4.08
-134.0       6.58
-135.0       2.96
-136.0       4.15
-161.0       3.31
-162.0       99.99
-163.0       8.57
-164.0       60.06
-165.0       4.43
-166.0       9.68
+51.0	1.24
+53.0	4.19
+60.0	3.61
+61.0	8.59
+62.0	16.38
+63.0	31.53
+64.0	4.94
+72.0	4.88
+73.0	10.01
+74.0	4.53
+75.0	3.92
+81.0	6.85
+82.0	4.37
+83.0	2.46
+97.0	7.3
+98.0	27.86
+99.0	28.43
+100.0	10.31
+101.0	9.88
+126.0	8.1
+127.0	4.51
+128.0	3.3
+133.0	4.08
+134.0	6.58
+135.0	2.96
+136.0	4.15
+161.0	3.31
+162.0	99.99
+163.0	8.57
+164.0	60.06
+165.0	4.43
+166.0	9.68
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/chunk-size/chunk_2.msp
--- a/test-data/split/chunk-size/chunk_2.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,71 +22,71 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 65
-51.0        2.58
-53.0        14.73
-59.0        2.03
-60.0        12.75
-61.0        30.62
-62.0        36.79
-63.0        19.11
-64.0        2.15
-65.0        5.23
-66.0        13.42
-67.0        7.46
-69.0        2.46
-71.0        6.55
-72.0        13.85
-73.0        16.02
-74.0        7.55
-75.0        4.47
-79.0        2.34
-80.0        8.06
-81.0        5.21
-82.0        3.22
-83.0        7.1
-84.0        6.05
-85.0        6.38
-86.0        2.53
-87.0        3.44
-89.0        1.93
-95.0        3.8
-96.0        33.63
-97.0        67.27
-98.0        25.02
-99.0        31.7
-100.0       5.86
-106.0       2.03
-107.0       8.66
-108.0       3.94
-109.0       6.55
-131.0       12.51
-132.0       48.06
-133.0       32.0
-134.0       33.42
-135.0       18.37
-136.0       6.55
-137.0       2.96
-149.0       6.48
-151.0       3.39
-160.0       10.69
-161.0       4.76
-162.0       10.76
-163.0       3.58
-164.0       3.61
-167.0       4.06
-169.0       3.89
-177.0       4.76
-179.0       2.94
-192.0       6.69
-194.0       4.64
-195.0       6.79
-196.0       99.99
-197.0       11.45
-198.0       92.58
-199.0       7.82
-200.0       29.54
-201.0       2.08
-202.0       3.15
+51.0	2.58
+53.0	14.73
+59.0	2.03
+60.0	12.75
+61.0	30.62
+62.0	36.79
+63.0	19.11
+64.0	2.15
+65.0	5.23
+66.0	13.42
+67.0	7.46
+69.0	2.46
+71.0	6.55
+72.0	13.85
+73.0	16.02
+74.0	7.55
+75.0	4.47
+79.0	2.34
+80.0	8.06
+81.0	5.21
+82.0	3.22
+83.0	7.1
+84.0	6.05
+85.0	6.38
+86.0	2.53
+87.0	3.44
+89.0	1.93
+95.0	3.8
+96.0	33.63
+97.0	67.27
+98.0	25.02
+99.0	31.7
+100.0	5.86
+106.0	2.03
+107.0	8.66
+108.0	3.94
+109.0	6.55
+131.0	12.51
+132.0	48.06
+133.0	32.0
+134.0	33.42
+135.0	18.37
+136.0	6.55
+137.0	2.96
+149.0	6.48
+151.0	3.39
+160.0	10.69
+161.0	4.76
+162.0	10.76
+163.0	3.58
+164.0	3.61
+167.0	4.06
+169.0	3.89
+177.0	4.76
+179.0	2.94
+192.0	6.69
+194.0	4.64
+195.0	6.79
+196.0	99.99
+197.0	11.45
+198.0	92.58
+199.0	7.82
+200.0	29.54
+201.0	2.08
+202.0	3.15
 
 NAME: 2,4,6-TRICHLOROPHENOL
 SYNONYM: 2,4,6-TRICHLOROPHENOL
@@ -112,70 +112,70 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 66
-53.0        14.63
-55.0        2.49
-57.0        2.2
-60.0        12.21
-61.0        32.06
-62.0        42.22
-63.0        36.9
-64.0        4.32
-65.0        8.43
-66.0        23.0
-67.0        12.65
-68.0        2.71
-71.0        6.78
-72.0        13.68
-73.0        17.64
-74.0        8.84
-75.0        5.57
-80.0        9.94
-81.0        8.84
-82.0        4.21
-83.0        8.62
-84.0        6.16
-85.0        5.83
-87.0        3.92
-89.0        2.2
-90.0        2.89
-91.0        2.09
-95.0        4.84
-96.0        34.11
-97.0        70.76
-98.0        39.72
-99.0        38.18
-100.0       10.63
-101.0       2.64
-106.0       2.45
-107.0       9.09
-108.0       3.77
-109.0       7.22
-111.0       2.23
-125.0       3.44
-126.0       8.91
-127.0       2.05
-128.0       3.52
-131.0       18.48
-132.0       57.96
-133.0       22.12
-134.0       40.71
-135.0       10.45
-136.0       7.81
-160.0       31.84
-161.0       5.2
-162.0       50.47
-163.0       5.2
-164.0       22.81
-166.0       5.57
-167.0       4.1
-168.0       2.56
-169.0       3.63
-195.0       3.59
-196.0       99.99
-197.0       9.68
-198.0       91.34
-199.0       7.07
-200.0       28.42
-201.0       2.09
-202.0       3.04
+53.0	14.63
+55.0	2.49
+57.0	2.2
+60.0	12.21
+61.0	32.06
+62.0	42.22
+63.0	36.9
+64.0	4.32
+65.0	8.43
+66.0	23.0
+67.0	12.65
+68.0	2.71
+71.0	6.78
+72.0	13.68
+73.0	17.64
+74.0	8.84
+75.0	5.57
+80.0	9.94
+81.0	8.84
+82.0	4.21
+83.0	8.62
+84.0	6.16
+85.0	5.83
+87.0	3.92
+89.0	2.2
+90.0	2.89
+91.0	2.09
+95.0	4.84
+96.0	34.11
+97.0	70.76
+98.0	39.72
+99.0	38.18
+100.0	10.63
+101.0	2.64
+106.0	2.45
+107.0	9.09
+108.0	3.77
+109.0	7.22
+111.0	2.23
+125.0	3.44
+126.0	8.91
+127.0	2.05
+128.0	3.52
+131.0	18.48
+132.0	57.96
+133.0	22.12
+134.0	40.71
+135.0	10.45
+136.0	7.81
+160.0	31.84
+161.0	5.2
+162.0	50.47
+163.0	5.2
+164.0	22.81
+166.0	5.57
+167.0	4.1
+168.0	2.56
+169.0	3.63
+195.0	3.59
+196.0	99.99
+197.0	9.68
+198.0	91.34
+199.0	7.07
+200.0	28.42
+201.0	2.09
+202.0	3.04
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/num-chunks/chunk_0.msp
--- a/test-data/split/num-chunks/chunk_0.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,81 +22,81 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 NUM PEAKS: 75
-51.0        2.66
-55.0        8.0
-57.0        7.33
-58.0        1.33
-59.0        1.33
-60.0        14.0
-61.0        1.33
-62.0        3.33
-63.0        3.33
-66.0        1.33
-68.0        8.66
-70.0        2.0
-72.0        5.33
-73.0        7.33
-74.0        3.33
-75.0        2.66
-76.0        2.0
-78.0        1.33
-80.0        4.0
-81.0        2.0
-82.0        1.33
-83.0        3.33
-86.0        12.66
-87.0        8.66
-92.0        2.0
-93.0        10.0
-94.0        6.0
-98.0        14.66
-99.0        83.33
-100.0       60.66
-104.0       4.0
-107.0       1.33
-108.0       1.33
-110.0       3.33
-112.0       1.33
-113.0       1.33
-115.0       1.33
-116.0       1.33
-120.0       1.33
-122.0       4.0
-123.0       2.66
-124.0       2.66
-125.0       2.0
-126.0       1.33
-134.0       1.33
-135.0       2.0
-137.0       1.33
-147.0       1.33
-149.0       2.0
-150.0       4.66
-151.0       3.33
-159.0       2.0
-162.0       2.0
-163.0       2.66
-173.0       2.0
-174.0       8.66
-175.0       4.66
-177.0       2.0
-187.0       5.33
-188.0       4.66
-189.0       56.66
-190.0       12.0
-191.0       16.66
-198.0       10.66
-199.0       9.33
-200.0       72.66
-201.0       99.99
-202.0       16.0
-203.0       1.33
-207.0       1.33
-214.0       1.33
-217.0       25.33
-218.0       5.33
-247.0       52.66
-248.0       10.16
+51.0	2.66
+55.0	8.0
+57.0	7.33
+58.0	1.33
+59.0	1.33
+60.0	14.0
+61.0	1.33
+62.0	3.33
+63.0	3.33
+66.0	1.33
+68.0	8.66
+70.0	2.0
+72.0	5.33
+73.0	7.33
+74.0	3.33
+75.0	2.66
+76.0	2.0
+78.0	1.33
+80.0	4.0
+81.0	2.0
+82.0	1.33
+83.0	3.33
+86.0	12.66
+87.0	8.66
+92.0	2.0
+93.0	10.0
+94.0	6.0
+98.0	14.66
+99.0	83.33
+100.0	60.66
+104.0	4.0
+107.0	1.33
+108.0	1.33
+110.0	3.33
+112.0	1.33
+113.0	1.33
+115.0	1.33
+116.0	1.33
+120.0	1.33
+122.0	4.0
+123.0	2.66
+124.0	2.66
+125.0	2.0
+126.0	1.33
+134.0	1.33
+135.0	2.0
+137.0	1.33
+147.0	1.33
+149.0	2.0
+150.0	4.66
+151.0	3.33
+159.0	2.0
+162.0	2.0
+163.0	2.66
+173.0	2.0
+174.0	8.66
+175.0	4.66
+177.0	2.0
+187.0	5.33
+188.0	4.66
+189.0	56.66
+190.0	12.0
+191.0	16.66
+198.0	10.66
+199.0	9.33
+200.0	72.66
+201.0	99.99
+202.0	16.0
+203.0	1.33
+207.0	1.33
+214.0	1.33
+217.0	25.33
+218.0	5.33
+247.0	52.66
+248.0	10.16
 
 NAME: 3,4-DICHLOROPHENOL
 SYNONYM: 3,4-DICHLOROPHENOL
@@ -122,42 +122,42 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 36
-51.0        2.25
-53.0        6.4
-60.0        4.13
-61.0        9.78
-62.0        20.36
-63.0        32.41
-64.0        5.58
-71.0        2.16
-72.0        8.31
-73.0        13.57
-74.0        6.23
-75.0        5.23
-81.0        8.28
-82.0        5.27
-83.0        2.81
-91.0        2.06
-97.0        6.25
-98.0        25.55
-99.0        33.74
-100.0       9.84
-101.0       12.32
-107.0       2.31
-109.0       2.08
-126.0       7.67
-127.0       3.67
-128.0       2.81
-133.0       5.09
-134.0       7.44
-135.0       3.61
-136.0       4.75
-161.0       3.6
-162.0       99.99
-163.0       8.7
-164.0       62.28
-165.0       4.54
-166.0       9.78
+51.0	2.25
+53.0	6.4
+60.0	4.13
+61.0	9.78
+62.0	20.36
+63.0	32.41
+64.0	5.58
+71.0	2.16
+72.0	8.31
+73.0	13.57
+74.0	6.23
+75.0	5.23
+81.0	8.28
+82.0	5.27
+83.0	2.81
+91.0	2.06
+97.0	6.25
+98.0	25.55
+99.0	33.74
+100.0	9.84
+101.0	12.32
+107.0	2.31
+109.0	2.08
+126.0	7.67
+127.0	3.67
+128.0	2.81
+133.0	5.09
+134.0	7.44
+135.0	3.61
+136.0	4.75
+161.0	3.6
+162.0	99.99
+163.0	8.7
+164.0	62.28
+165.0	4.54
+166.0	9.78
 
 NAME: 2,6-DICHLOROPHENOL
 SYNONYM: 2,6-DICHLOROPHENOL
@@ -183,39 +183,39 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 33
-53.0        7.25
-60.0        3.0
-61.0        8.88
-62.0        17.84
-63.0        70.92
-64.0        8.02
-65.0        2.01
-72.0        5.48
-73.0        12.35
-74.0        4.63
-75.0        4.81
-81.0        6.73
-82.0        4.37
-83.0        2.09
-91.0        3.83
-97.0        7.27
-98.0        34.04
-99.0        15.04
-100.0       13.17
-101.0       4.37
-107.0       2.61
-125.0       2.01
-126.0       33.42
-127.0       3.34
-128.0       11.41
-133.0       3.34
-135.0       2.17
-161.0       2.35
-162.0       99.99
-163.0       8.23
-164.0       63.43
-165.0       4.35
-166.0       9.91
+53.0	7.25
+60.0	3.0
+61.0	8.88
+62.0	17.84
+63.0	70.92
+64.0	8.02
+65.0	2.01
+72.0	5.48
+73.0	12.35
+74.0	4.63
+75.0	4.81
+81.0	6.73
+82.0	4.37
+83.0	2.09
+91.0	3.83
+97.0	7.27
+98.0	34.04
+99.0	15.04
+100.0	13.17
+101.0	4.37
+107.0	2.61
+125.0	2.01
+126.0	33.42
+127.0	3.34
+128.0	11.41
+133.0	3.34
+135.0	2.17
+161.0	2.35
+162.0	99.99
+163.0	8.23
+164.0	63.43
+165.0	4.35
+166.0	9.91
 
 NAME: 2,4-DICHLOROPHENOL
 SYNONYM: 2,4-DICHLOROPHENOL
@@ -241,43 +241,43 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 37
-51.0        3.07
-53.0        12.34
-60.0        6.21
-61.0        19.31
-62.0        35.08
-63.0        99.99
-64.0        10.24
-66.0        2.25
-71.0        3.05
-72.0        10.59
-73.0        19.52
-74.0        8.59
-75.0        6.44
-81.0        6.82
-82.0        4.45
-83.0        2.77
-84.0        2.03
-91.0        2.34
-96.0        3.78
-97.0        31.79
-98.0        38.03
-99.0        21.59
-100.0       13.06
-101.0       4.67
-125.0       4.82
-126.0       20.32
-127.0       3.76
-128.0       7.38
-133.0       4.02
-134.0       2.72
-135.0       2.64
-161.0       19.22
-162.0       94.19
-163.0       15.34
-164.0       55.32
-165.0       5.54
-166.0       9.19
+51.0	3.07
+53.0	12.34
+60.0	6.21
+61.0	19.31
+62.0	35.08
+63.0	99.99
+64.0	10.24
+66.0	2.25
+71.0	3.05
+72.0	10.59
+73.0	19.52
+74.0	8.59
+75.0	6.44
+81.0	6.82
+82.0	4.45
+83.0	2.77
+84.0	2.03
+91.0	2.34
+96.0	3.78
+97.0	31.79
+98.0	38.03
+99.0	21.59
+100.0	13.06
+101.0	4.67
+125.0	4.82
+126.0	20.32
+127.0	3.76
+128.0	7.38
+133.0	4.02
+134.0	2.72
+135.0	2.64
+161.0	19.22
+162.0	94.19
+163.0	15.34
+164.0	55.32
+165.0	5.54
+166.0	9.19
 
 NAME: 2,4,5-TRICHLOROPHENOL
 SYNONYM: 2,4,5-TRICHLOROPHENOL
@@ -303,69 +303,69 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 65
-51.0        2.58
-53.0        14.73
-59.0        2.03
-60.0        12.75
-61.0        30.62
-62.0        36.79
-63.0        19.11
-64.0        2.15
-65.0        5.23
-66.0        13.42
-67.0        7.46
-69.0        2.46
-71.0        6.55
-72.0        13.85
-73.0        16.02
-74.0        7.55
-75.0        4.47
-79.0        2.34
-80.0        8.06
-81.0        5.21
-82.0        3.22
-83.0        7.1
-84.0        6.05
-85.0        6.38
-86.0        2.53
-87.0        3.44
-89.0        1.93
-95.0        3.8
-96.0        33.63
-97.0        67.27
-98.0        25.02
-99.0        31.7
-100.0       5.86
-106.0       2.03
-107.0       8.66
-108.0       3.94
-109.0       6.55
-131.0       12.51
-132.0       48.06
-133.0       32.0
-134.0       33.42
-135.0       18.37
-136.0       6.55
-137.0       2.96
-149.0       6.48
-151.0       3.39
-160.0       10.69
-161.0       4.76
-162.0       10.76
-163.0       3.58
-164.0       3.61
-167.0       4.06
-169.0       3.89
-177.0       4.76
-179.0       2.94
-192.0       6.69
-194.0       4.64
-195.0       6.79
-196.0       99.99
-197.0       11.45
-198.0       92.58
-199.0       7.82
-200.0       29.54
-201.0       2.08
-202.0       3.15
+51.0	2.58
+53.0	14.73
+59.0	2.03
+60.0	12.75
+61.0	30.62
+62.0	36.79
+63.0	19.11
+64.0	2.15
+65.0	5.23
+66.0	13.42
+67.0	7.46
+69.0	2.46
+71.0	6.55
+72.0	13.85
+73.0	16.02
+74.0	7.55
+75.0	4.47
+79.0	2.34
+80.0	8.06
+81.0	5.21
+82.0	3.22
+83.0	7.1
+84.0	6.05
+85.0	6.38
+86.0	2.53
+87.0	3.44
+89.0	1.93
+95.0	3.8
+96.0	33.63
+97.0	67.27
+98.0	25.02
+99.0	31.7
+100.0	5.86
+106.0	2.03
+107.0	8.66
+108.0	3.94
+109.0	6.55
+131.0	12.51
+132.0	48.06
+133.0	32.0
+134.0	33.42
+135.0	18.37
+136.0	6.55
+137.0	2.96
+149.0	6.48
+151.0	3.39
+160.0	10.69
+161.0	4.76
+162.0	10.76
+163.0	3.58
+164.0	3.61
+167.0	4.06
+169.0	3.89
+177.0	4.76
+179.0	2.94
+192.0	6.69
+194.0	4.64
+195.0	6.79
+196.0	99.99
+197.0	11.45
+198.0	92.58
+199.0	7.82
+200.0	29.54
+201.0	2.08
+202.0	3.15
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/num-chunks/chunk_1.msp
--- a/test-data/split/num-chunks/chunk_1.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,70 +22,70 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 NUM PEAKS: 64
-51.0        27.22
-52.0        19.9
-53.0        61.8
-54.0        6.76
-55.0        13.95
-56.0        3.86
-57.0        11.52
-60.0        6.43
-61.0        13.38
-62.0        36.19
-63.0        61.37
-64.0        26.2
-65.0        6.74
-66.0        5.1
-67.0        7.43
-68.0        10.32
-69.0        29.16
-70.0        5.53
-71.0        6.11
-73.0        4.14
-74.0        3.92
-75.0        3.49
-76.0        4.33
-77.0        6.21
-78.0        5.1
-79.0        35.07
-80.0        9.85
-81.0        16.0
-82.0        5.37
-83.0        6.13
-84.0        2.96
-85.0        3.0
-90.0        12.01
-91.0        53.25
-92.0        28.32
-93.0        18.25
-94.0        3.51
-95.0        6.41
-96.0        5.43
-97.0        5.12
-98.0        2.43
-105.0       3.76
-106.0       6.35
-107.0       38.97
-108.0       7.11
-109.0       3.98
-111.0       2.63
-120.0       2.12
-121.0       4.45
-122.0       4.0
-123.0       3.14
-126.0       2.12
-136.0       2.77
-137.0       3.14
-138.0       3.55
-149.0       4.12
-153.0       4.02
-154.0       39.3
-155.0       3.16
-168.0       3.29
-183.0       3.26
-184.0       99.99
-185.0       8.17
-186.0       1.34
+51.0	27.22
+52.0	19.9
+53.0	61.8
+54.0	6.76
+55.0	13.95
+56.0	3.86
+57.0	11.52
+60.0	6.43
+61.0	13.38
+62.0	36.19
+63.0	61.37
+64.0	26.2
+65.0	6.74
+66.0	5.1
+67.0	7.43
+68.0	10.32
+69.0	29.16
+70.0	5.53
+71.0	6.11
+73.0	4.14
+74.0	3.92
+75.0	3.49
+76.0	4.33
+77.0	6.21
+78.0	5.1
+79.0	35.07
+80.0	9.85
+81.0	16.0
+82.0	5.37
+83.0	6.13
+84.0	2.96
+85.0	3.0
+90.0	12.01
+91.0	53.25
+92.0	28.32
+93.0	18.25
+94.0	3.51
+95.0	6.41
+96.0	5.43
+97.0	5.12
+98.0	2.43
+105.0	3.76
+106.0	6.35
+107.0	38.97
+108.0	7.11
+109.0	3.98
+111.0	2.63
+120.0	2.12
+121.0	4.45
+122.0	4.0
+123.0	3.14
+126.0	2.12
+136.0	2.77
+137.0	3.14
+138.0	3.55
+149.0	4.12
+153.0	4.02
+154.0	39.3
+155.0	3.16
+168.0	3.29
+183.0	3.26
+184.0	99.99
+185.0	8.17
+186.0	1.34
 
 NAME: 2,5-DICHLOROPHENOL
 SYNONYM: 2,5-DICHLOROPHENOL
@@ -111,50 +111,50 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 44
-51.0        5.05
-52.0        2.29
-53.0        22.87
-59.0        3.69
-60.0        16.58
-61.0        33.26
-62.0        62.1
-63.0        99.99
-64.0        11.61
-65.0        2.73
-66.0        4.11
-71.0        2.98
-72.0        12.03
-73.0        32.28
-74.0        12.69
-75.0        11.42
-81.0        6.65
-82.0        4.64
-83.0        3.82
-84.0        3.02
-85.0        2.81
-87.0        2.86
-89.0        2.17
-90.0        2.05
-91.0        6.28
-96.0        3.57
-97.0        15.64
-98.0        39.0
-99.0        33.72
-100.0       13.84
-101.0       10.87
-126.0       9.01
-127.0       3.11
-128.0       3.25
-133.0       6.28
-134.0       4.28
-135.0       4.21
-136.0       2.59
-161.0       11.74
-162.0       89.04
-163.0       12.37
-164.0       52.89
-165.0       4.62
-166.0       8.78
+51.0	5.05
+52.0	2.29
+53.0	22.87
+59.0	3.69
+60.0	16.58
+61.0	33.26
+62.0	62.1
+63.0	99.99
+64.0	11.61
+65.0	2.73
+66.0	4.11
+71.0	2.98
+72.0	12.03
+73.0	32.28
+74.0	12.69
+75.0	11.42
+81.0	6.65
+82.0	4.64
+83.0	3.82
+84.0	3.02
+85.0	2.81
+87.0	2.86
+89.0	2.17
+90.0	2.05
+91.0	6.28
+96.0	3.57
+97.0	15.64
+98.0	39.0
+99.0	33.72
+100.0	13.84
+101.0	10.87
+126.0	9.01
+127.0	3.11
+128.0	3.25
+133.0	6.28
+134.0	4.28
+135.0	4.21
+136.0	2.59
+161.0	11.74
+162.0	89.04
+163.0	12.37
+164.0	52.89
+165.0	4.62
+166.0	8.78
 
 NAME: 2,3-DICHLOROPHENOL
 SYNONYM: 2,3-DICHLOROPHENOL
@@ -180,48 +180,48 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 42
-51.0        4.43
-53.0        10.39
-60.0        9.21
-61.0        24.93
-62.0        43.19
-63.0        99.99
-64.0        12.57
-65.0        4.81
-66.0        3.39
-71.0        3.67
-72.0        15.34
-73.0        25.07
-74.0        11.84
-75.0        8.79
-81.0        4.78
-82.0        3.25
-83.0        2.63
-84.0        3.87
-85.0        2.49
-87.0        5.09
-89.0        2.21
-91.0        6.02
-96.0        3.11
-97.0        12.05
-98.0        35.88
-99.0        22.09
-100.0       13.5
-101.0       6.26
-107.0       3.33
-109.0       2.73
-125.0       3.11
-126.0       59.16
-127.0       5.61
-128.0       19.32
-133.0       5.33
-135.0       2.84
-161.0       2.52
-162.0       68.96
-163.0       6.51
-164.0       51.64
-165.0       2.9
-166.0       7.58
+51.0	4.43
+53.0	10.39
+60.0	9.21
+61.0	24.93
+62.0	43.19
+63.0	99.99
+64.0	12.57
+65.0	4.81
+66.0	3.39
+71.0	3.67
+72.0	15.34
+73.0	25.07
+74.0	11.84
+75.0	8.79
+81.0	4.78
+82.0	3.25
+83.0	2.63
+84.0	3.87
+85.0	2.49
+87.0	5.09
+89.0	2.21
+91.0	6.02
+96.0	3.11
+97.0	12.05
+98.0	35.88
+99.0	22.09
+100.0	13.5
+101.0	6.26
+107.0	3.33
+109.0	2.73
+125.0	3.11
+126.0	59.16
+127.0	5.61
+128.0	19.32
+133.0	5.33
+135.0	2.84
+161.0	2.52
+162.0	68.96
+163.0	6.51
+164.0	51.64
+165.0	2.9
+166.0	7.58
 
 NAME: 3,5-DICHLOROPHENOL
 SYNONYM: 3,5-DICHLOROPHENOL
@@ -247,38 +247,38 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 32
-51.0        1.24
-53.0        4.19
-60.0        3.61
-61.0        8.59
-62.0        16.38
-63.0        31.53
-64.0        4.94
-72.0        4.88
-73.0        10.01
-74.0        4.53
-75.0        3.92
-81.0        6.85
-82.0        4.37
-83.0        2.46
-97.0        7.3
-98.0        27.86
-99.0        28.43
-100.0       10.31
-101.0       9.88
-126.0       8.1
-127.0       4.51
-128.0       3.3
-133.0       4.08
-134.0       6.58
-135.0       2.96
-136.0       4.15
-161.0       3.31
-162.0       99.99
-163.0       8.57
-164.0       60.06
-165.0       4.43
-166.0       9.68
+51.0	1.24
+53.0	4.19
+60.0	3.61
+61.0	8.59
+62.0	16.38
+63.0	31.53
+64.0	4.94
+72.0	4.88
+73.0	10.01
+74.0	4.53
+75.0	3.92
+81.0	6.85
+82.0	4.37
+83.0	2.46
+97.0	7.3
+98.0	27.86
+99.0	28.43
+100.0	10.31
+101.0	9.88
+126.0	8.1
+127.0	4.51
+128.0	3.3
+133.0	4.08
+134.0	6.58
+135.0	2.96
+136.0	4.15
+161.0	3.31
+162.0	99.99
+163.0	8.57
+164.0	60.06
+165.0	4.43
+166.0	9.68
 
 NAME: 2,4,6-TRICHLOROPHENOL
 SYNONYM: 2,4,6-TRICHLOROPHENOL
@@ -304,70 +304,70 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 66
-53.0        14.63
-55.0        2.49
-57.0        2.2
-60.0        12.21
-61.0        32.06
-62.0        42.22
-63.0        36.9
-64.0        4.32
-65.0        8.43
-66.0        23.0
-67.0        12.65
-68.0        2.71
-71.0        6.78
-72.0        13.68
-73.0        17.64
-74.0        8.84
-75.0        5.57
-80.0        9.94
-81.0        8.84
-82.0        4.21
-83.0        8.62
-84.0        6.16
-85.0        5.83
-87.0        3.92
-89.0        2.2
-90.0        2.89
-91.0        2.09
-95.0        4.84
-96.0        34.11
-97.0        70.76
-98.0        39.72
-99.0        38.18
-100.0       10.63
-101.0       2.64
-106.0       2.45
-107.0       9.09
-108.0       3.77
-109.0       7.22
-111.0       2.23
-125.0       3.44
-126.0       8.91
-127.0       2.05
-128.0       3.52
-131.0       18.48
-132.0       57.96
-133.0       22.12
-134.0       40.71
-135.0       10.45
-136.0       7.81
-160.0       31.84
-161.0       5.2
-162.0       50.47
-163.0       5.2
-164.0       22.81
-166.0       5.57
-167.0       4.1
-168.0       2.56
-169.0       3.63
-195.0       3.59
-196.0       99.99
-197.0       9.68
-198.0       91.34
-199.0       7.07
-200.0       28.42
-201.0       2.09
-202.0       3.04
+53.0	14.63
+55.0	2.49
+57.0	2.2
+60.0	12.21
+61.0	32.06
+62.0	42.22
+63.0	36.9
+64.0	4.32
+65.0	8.43
+66.0	23.0
+67.0	12.65
+68.0	2.71
+71.0	6.78
+72.0	13.68
+73.0	17.64
+74.0	8.84
+75.0	5.57
+80.0	9.94
+81.0	8.84
+82.0	4.21
+83.0	8.62
+84.0	6.16
+85.0	5.83
+87.0	3.92
+89.0	2.2
+90.0	2.89
+91.0	2.09
+95.0	4.84
+96.0	34.11
+97.0	70.76
+98.0	39.72
+99.0	38.18
+100.0	10.63
+101.0	2.64
+106.0	2.45
+107.0	9.09
+108.0	3.77
+109.0	7.22
+111.0	2.23
+125.0	3.44
+126.0	8.91
+127.0	2.05
+128.0	3.52
+131.0	18.48
+132.0	57.96
+133.0	22.12
+134.0	40.71
+135.0	10.45
+136.0	7.81
+160.0	31.84
+161.0	5.2
+162.0	50.47
+163.0	5.2
+164.0	22.81
+166.0	5.57
+167.0	4.1
+168.0	2.56
+169.0	3.63
+195.0	3.59
+196.0	99.99
+197.0	9.68
+198.0	91.34
+199.0	7.07
+200.0	28.42
+201.0	2.09
+202.0	3.04
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/0.msp
--- a/test-data/split/one-per-file/0.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/0.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,79 +22,79 @@
 MOLECULAR_FORMULA: C16H9NO2
 TOTAL_EXACT_MASS: 247.063328528
 NUM PEAKS: 75
-51.0        2.66
-55.0        8.0
-57.0        7.33
-58.0        1.33
-59.0        1.33
-60.0        14.0
-61.0        1.33
-62.0        3.33
-63.0        3.33
-66.0        1.33
-68.0        8.66
-70.0        2.0
-72.0        5.33
-73.0        7.33
-74.0        3.33
-75.0        2.66
-76.0        2.0
-78.0        1.33
-80.0        4.0
-81.0        2.0
-82.0        1.33
-83.0        3.33
-86.0        12.66
-87.0        8.66
-92.0        2.0
-93.0        10.0
-94.0        6.0
-98.0        14.66
-99.0        83.33
-100.0       60.66
-104.0       4.0
-107.0       1.33
-108.0       1.33
-110.0       3.33
-112.0       1.33
-113.0       1.33
-115.0       1.33
-116.0       1.33
-120.0       1.33
-122.0       4.0
-123.0       2.66
-124.0       2.66
-125.0       2.0
-126.0       1.33
-134.0       1.33
-135.0       2.0
-137.0       1.33
-147.0       1.33
-149.0       2.0
-150.0       4.66
-151.0       3.33
-159.0       2.0
-162.0       2.0
-163.0       2.66
-173.0       2.0
-174.0       8.66
-175.0       4.66
-177.0       2.0
-187.0       5.33
-188.0       4.66
-189.0       56.66
-190.0       12.0
-191.0       16.66
-198.0       10.66
-199.0       9.33
-200.0       72.66
-201.0       99.99
-202.0       16.0
-203.0       1.33
-207.0       1.33
-214.0       1.33
-217.0       25.33
-218.0       5.33
-247.0       52.66
-248.0       10.16
+51.0	2.66
+55.0	8.0
+57.0	7.33
+58.0	1.33
+59.0	1.33
+60.0	14.0
+61.0	1.33
+62.0	3.33
+63.0	3.33
+66.0	1.33
+68.0	8.66
+70.0	2.0
+72.0	5.33
+73.0	7.33
+74.0	3.33
+75.0	2.66
+76.0	2.0
+78.0	1.33
+80.0	4.0
+81.0	2.0
+82.0	1.33
+83.0	3.33
+86.0	12.66
+87.0	8.66
+92.0	2.0
+93.0	10.0
+94.0	6.0
+98.0	14.66
+99.0	83.33
+100.0	60.66
+104.0	4.0
+107.0	1.33
+108.0	1.33
+110.0	3.33
+112.0	1.33
+113.0	1.33
+115.0	1.33
+116.0	1.33
+120.0	1.33
+122.0	4.0
+123.0	2.66
+124.0	2.66
+125.0	2.0
+126.0	1.33
+134.0	1.33
+135.0	2.0
+137.0	1.33
+147.0	1.33
+149.0	2.0
+150.0	4.66
+151.0	3.33
+159.0	2.0
+162.0	2.0
+163.0	2.66
+173.0	2.0
+174.0	8.66
+175.0	4.66
+177.0	2.0
+187.0	5.33
+188.0	4.66
+189.0	56.66
+190.0	12.0
+191.0	16.66
+198.0	10.66
+199.0	9.33
+200.0	72.66
+201.0	99.99
+202.0	16.0
+203.0	1.33
+207.0	1.33
+214.0	1.33
+217.0	25.33
+218.0	5.33
+247.0	52.66
+248.0	10.16
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/1.msp
--- a/test-data/split/one-per-file/1.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/1.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,68 +22,68 @@
 MOLECULAR_FORMULA: C6H4N2O5
 TOTAL_EXACT_MASS: 184.01202122799998
 NUM PEAKS: 64
-51.0        27.22
-52.0        19.9
-53.0        61.8
-54.0        6.76
-55.0        13.95
-56.0        3.86
-57.0        11.52
-60.0        6.43
-61.0        13.38
-62.0        36.19
-63.0        61.37
-64.0        26.2
-65.0        6.74
-66.0        5.1
-67.0        7.43
-68.0        10.32
-69.0        29.16
-70.0        5.53
-71.0        6.11
-73.0        4.14
-74.0        3.92
-75.0        3.49
-76.0        4.33
-77.0        6.21
-78.0        5.1
-79.0        35.07
-80.0        9.85
-81.0        16.0
-82.0        5.37
-83.0        6.13
-84.0        2.96
-85.0        3.0
-90.0        12.01
-91.0        53.25
-92.0        28.32
-93.0        18.25
-94.0        3.51
-95.0        6.41
-96.0        5.43
-97.0        5.12
-98.0        2.43
-105.0       3.76
-106.0       6.35
-107.0       38.97
-108.0       7.11
-109.0       3.98
-111.0       2.63
-120.0       2.12
-121.0       4.45
-122.0       4.0
-123.0       3.14
-126.0       2.12
-136.0       2.77
-137.0       3.14
-138.0       3.55
-149.0       4.12
-153.0       4.02
-154.0       39.3
-155.0       3.16
-168.0       3.29
-183.0       3.26
-184.0       99.99
-185.0       8.17
-186.0       1.34
+51.0	27.22
+52.0	19.9
+53.0	61.8
+54.0	6.76
+55.0	13.95
+56.0	3.86
+57.0	11.52
+60.0	6.43
+61.0	13.38
+62.0	36.19
+63.0	61.37
+64.0	26.2
+65.0	6.74
+66.0	5.1
+67.0	7.43
+68.0	10.32
+69.0	29.16
+70.0	5.53
+71.0	6.11
+73.0	4.14
+74.0	3.92
+75.0	3.49
+76.0	4.33
+77.0	6.21
+78.0	5.1
+79.0	35.07
+80.0	9.85
+81.0	16.0
+82.0	5.37
+83.0	6.13
+84.0	2.96
+85.0	3.0
+90.0	12.01
+91.0	53.25
+92.0	28.32
+93.0	18.25
+94.0	3.51
+95.0	6.41
+96.0	5.43
+97.0	5.12
+98.0	2.43
+105.0	3.76
+106.0	6.35
+107.0	38.97
+108.0	7.11
+109.0	3.98
+111.0	2.63
+120.0	2.12
+121.0	4.45
+122.0	4.0
+123.0	3.14
+126.0	2.12
+136.0	2.77
+137.0	3.14
+138.0	3.55
+149.0	4.12
+153.0	4.02
+154.0	39.3
+155.0	3.16
+168.0	3.29
+183.0	3.26
+184.0	99.99
+185.0	8.17
+186.0	1.34
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/2.msp
--- a/test-data/split/one-per-file/2.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/2.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,40 +22,40 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 36
-51.0        2.25
-53.0        6.4
-60.0        4.13
-61.0        9.78
-62.0        20.36
-63.0        32.41
-64.0        5.58
-71.0        2.16
-72.0        8.31
-73.0        13.57
-74.0        6.23
-75.0        5.23
-81.0        8.28
-82.0        5.27
-83.0        2.81
-91.0        2.06
-97.0        6.25
-98.0        25.55
-99.0        33.74
-100.0       9.84
-101.0       12.32
-107.0       2.31
-109.0       2.08
-126.0       7.67
-127.0       3.67
-128.0       2.81
-133.0       5.09
-134.0       7.44
-135.0       3.61
-136.0       4.75
-161.0       3.6
-162.0       99.99
-163.0       8.7
-164.0       62.28
-165.0       4.54
-166.0       9.78
+51.0	2.25
+53.0	6.4
+60.0	4.13
+61.0	9.78
+62.0	20.36
+63.0	32.41
+64.0	5.58
+71.0	2.16
+72.0	8.31
+73.0	13.57
+74.0	6.23
+75.0	5.23
+81.0	8.28
+82.0	5.27
+83.0	2.81
+91.0	2.06
+97.0	6.25
+98.0	25.55
+99.0	33.74
+100.0	9.84
+101.0	12.32
+107.0	2.31
+109.0	2.08
+126.0	7.67
+127.0	3.67
+128.0	2.81
+133.0	5.09
+134.0	7.44
+135.0	3.61
+136.0	4.75
+161.0	3.6
+162.0	99.99
+163.0	8.7
+164.0	62.28
+165.0	4.54
+166.0	9.78
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/3.msp
--- a/test-data/split/one-per-file/3.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/3.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,48 +22,48 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 44
-51.0        5.05
-52.0        2.29
-53.0        22.87
-59.0        3.69
-60.0        16.58
-61.0        33.26
-62.0        62.1
-63.0        99.99
-64.0        11.61
-65.0        2.73
-66.0        4.11
-71.0        2.98
-72.0        12.03
-73.0        32.28
-74.0        12.69
-75.0        11.42
-81.0        6.65
-82.0        4.64
-83.0        3.82
-84.0        3.02
-85.0        2.81
-87.0        2.86
-89.0        2.17
-90.0        2.05
-91.0        6.28
-96.0        3.57
-97.0        15.64
-98.0        39.0
-99.0        33.72
-100.0       13.84
-101.0       10.87
-126.0       9.01
-127.0       3.11
-128.0       3.25
-133.0       6.28
-134.0       4.28
-135.0       4.21
-136.0       2.59
-161.0       11.74
-162.0       89.04
-163.0       12.37
-164.0       52.89
-165.0       4.62
-166.0       8.78
+51.0	5.05
+52.0	2.29
+53.0	22.87
+59.0	3.69
+60.0	16.58
+61.0	33.26
+62.0	62.1
+63.0	99.99
+64.0	11.61
+65.0	2.73
+66.0	4.11
+71.0	2.98
+72.0	12.03
+73.0	32.28
+74.0	12.69
+75.0	11.42
+81.0	6.65
+82.0	4.64
+83.0	3.82
+84.0	3.02
+85.0	2.81
+87.0	2.86
+89.0	2.17
+90.0	2.05
+91.0	6.28
+96.0	3.57
+97.0	15.64
+98.0	39.0
+99.0	33.72
+100.0	13.84
+101.0	10.87
+126.0	9.01
+127.0	3.11
+128.0	3.25
+133.0	6.28
+134.0	4.28
+135.0	4.21
+136.0	2.59
+161.0	11.74
+162.0	89.04
+163.0	12.37
+164.0	52.89
+165.0	4.62
+166.0	8.78
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/4.msp
--- a/test-data/split/one-per-file/4.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/4.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,37 +22,37 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 33
-53.0        7.25
-60.0        3.0
-61.0        8.88
-62.0        17.84
-63.0        70.92
-64.0        8.02
-65.0        2.01
-72.0        5.48
-73.0        12.35
-74.0        4.63
-75.0        4.81
-81.0        6.73
-82.0        4.37
-83.0        2.09
-91.0        3.83
-97.0        7.27
-98.0        34.04
-99.0        15.04
-100.0       13.17
-101.0       4.37
-107.0       2.61
-125.0       2.01
-126.0       33.42
-127.0       3.34
-128.0       11.41
-133.0       3.34
-135.0       2.17
-161.0       2.35
-162.0       99.99
-163.0       8.23
-164.0       63.43
-165.0       4.35
-166.0       9.91
+53.0	7.25
+60.0	3.0
+61.0	8.88
+62.0	17.84
+63.0	70.92
+64.0	8.02
+65.0	2.01
+72.0	5.48
+73.0	12.35
+74.0	4.63
+75.0	4.81
+81.0	6.73
+82.0	4.37
+83.0	2.09
+91.0	3.83
+97.0	7.27
+98.0	34.04
+99.0	15.04
+100.0	13.17
+101.0	4.37
+107.0	2.61
+125.0	2.01
+126.0	33.42
+127.0	3.34
+128.0	11.41
+133.0	3.34
+135.0	2.17
+161.0	2.35
+162.0	99.99
+163.0	8.23
+164.0	63.43
+165.0	4.35
+166.0	9.91
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/5.msp
--- a/test-data/split/one-per-file/5.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/5.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,46 +22,46 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 42
-51.0        4.43
-53.0        10.39
-60.0        9.21
-61.0        24.93
-62.0        43.19
-63.0        99.99
-64.0        12.57
-65.0        4.81
-66.0        3.39
-71.0        3.67
-72.0        15.34
-73.0        25.07
-74.0        11.84
-75.0        8.79
-81.0        4.78
-82.0        3.25
-83.0        2.63
-84.0        3.87
-85.0        2.49
-87.0        5.09
-89.0        2.21
-91.0        6.02
-96.0        3.11
-97.0        12.05
-98.0        35.88
-99.0        22.09
-100.0       13.5
-101.0       6.26
-107.0       3.33
-109.0       2.73
-125.0       3.11
-126.0       59.16
-127.0       5.61
-128.0       19.32
-133.0       5.33
-135.0       2.84
-161.0       2.52
-162.0       68.96
-163.0       6.51
-164.0       51.64
-165.0       2.9
-166.0       7.58
+51.0	4.43
+53.0	10.39
+60.0	9.21
+61.0	24.93
+62.0	43.19
+63.0	99.99
+64.0	12.57
+65.0	4.81
+66.0	3.39
+71.0	3.67
+72.0	15.34
+73.0	25.07
+74.0	11.84
+75.0	8.79
+81.0	4.78
+82.0	3.25
+83.0	2.63
+84.0	3.87
+85.0	2.49
+87.0	5.09
+89.0	2.21
+91.0	6.02
+96.0	3.11
+97.0	12.05
+98.0	35.88
+99.0	22.09
+100.0	13.5
+101.0	6.26
+107.0	3.33
+109.0	2.73
+125.0	3.11
+126.0	59.16
+127.0	5.61
+128.0	19.32
+133.0	5.33
+135.0	2.84
+161.0	2.52
+162.0	68.96
+163.0	6.51
+164.0	51.64
+165.0	2.9
+166.0	7.58
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/6.msp
--- a/test-data/split/one-per-file/6.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/6.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,41 +22,41 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 37
-51.0        3.07
-53.0        12.34
-60.0        6.21
-61.0        19.31
-62.0        35.08
-63.0        99.99
-64.0        10.24
-66.0        2.25
-71.0        3.05
-72.0        10.59
-73.0        19.52
-74.0        8.59
-75.0        6.44
-81.0        6.82
-82.0        4.45
-83.0        2.77
-84.0        2.03
-91.0        2.34
-96.0        3.78
-97.0        31.79
-98.0        38.03
-99.0        21.59
-100.0       13.06
-101.0       4.67
-125.0       4.82
-126.0       20.32
-127.0       3.76
-128.0       7.38
-133.0       4.02
-134.0       2.72
-135.0       2.64
-161.0       19.22
-162.0       94.19
-163.0       15.34
-164.0       55.32
-165.0       5.54
-166.0       9.19
+51.0	3.07
+53.0	12.34
+60.0	6.21
+61.0	19.31
+62.0	35.08
+63.0	99.99
+64.0	10.24
+66.0	2.25
+71.0	3.05
+72.0	10.59
+73.0	19.52
+74.0	8.59
+75.0	6.44
+81.0	6.82
+82.0	4.45
+83.0	2.77
+84.0	2.03
+91.0	2.34
+96.0	3.78
+97.0	31.79
+98.0	38.03
+99.0	21.59
+100.0	13.06
+101.0	4.67
+125.0	4.82
+126.0	20.32
+127.0	3.76
+128.0	7.38
+133.0	4.02
+134.0	2.72
+135.0	2.64
+161.0	19.22
+162.0	94.19
+163.0	15.34
+164.0	55.32
+165.0	5.54
+166.0	9.19
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/7.msp
--- a/test-data/split/one-per-file/7.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/7.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,36 +22,36 @@
 MOLECULAR_FORMULA: C6H4Cl2O
 TOTAL_EXACT_MASS: 161.963920108
 NUM PEAKS: 32
-51.0        1.24
-53.0        4.19
-60.0        3.61
-61.0        8.59
-62.0        16.38
-63.0        31.53
-64.0        4.94
-72.0        4.88
-73.0        10.01
-74.0        4.53
-75.0        3.92
-81.0        6.85
-82.0        4.37
-83.0        2.46
-97.0        7.3
-98.0        27.86
-99.0        28.43
-100.0       10.31
-101.0       9.88
-126.0       8.1
-127.0       4.51
-128.0       3.3
-133.0       4.08
-134.0       6.58
-135.0       2.96
-136.0       4.15
-161.0       3.31
-162.0       99.99
-163.0       8.57
-164.0       60.06
-165.0       4.43
-166.0       9.68
+51.0	1.24
+53.0	4.19
+60.0	3.61
+61.0	8.59
+62.0	16.38
+63.0	31.53
+64.0	4.94
+72.0	4.88
+73.0	10.01
+74.0	4.53
+75.0	3.92
+81.0	6.85
+82.0	4.37
+83.0	2.46
+97.0	7.3
+98.0	27.86
+99.0	28.43
+100.0	10.31
+101.0	9.88
+126.0	8.1
+127.0	4.51
+128.0	3.3
+133.0	4.08
+134.0	6.58
+135.0	2.96
+136.0	4.15
+161.0	3.31
+162.0	99.99
+163.0	8.57
+164.0	60.06
+165.0	4.43
+166.0	9.68
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/8.msp
--- a/test-data/split/one-per-file/8.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/8.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,69 +22,69 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 65
-51.0        2.58
-53.0        14.73
-59.0        2.03
-60.0        12.75
-61.0        30.62
-62.0        36.79
-63.0        19.11
-64.0        2.15
-65.0        5.23
-66.0        13.42
-67.0        7.46
-69.0        2.46
-71.0        6.55
-72.0        13.85
-73.0        16.02
-74.0        7.55
-75.0        4.47
-79.0        2.34
-80.0        8.06
-81.0        5.21
-82.0        3.22
-83.0        7.1
-84.0        6.05
-85.0        6.38
-86.0        2.53
-87.0        3.44
-89.0        1.93
-95.0        3.8
-96.0        33.63
-97.0        67.27
-98.0        25.02
-99.0        31.7
-100.0       5.86
-106.0       2.03
-107.0       8.66
-108.0       3.94
-109.0       6.55
-131.0       12.51
-132.0       48.06
-133.0       32.0
-134.0       33.42
-135.0       18.37
-136.0       6.55
-137.0       2.96
-149.0       6.48
-151.0       3.39
-160.0       10.69
-161.0       4.76
-162.0       10.76
-163.0       3.58
-164.0       3.61
-167.0       4.06
-169.0       3.89
-177.0       4.76
-179.0       2.94
-192.0       6.69
-194.0       4.64
-195.0       6.79
-196.0       99.99
-197.0       11.45
-198.0       92.58
-199.0       7.82
-200.0       29.54
-201.0       2.08
-202.0       3.15
+51.0	2.58
+53.0	14.73
+59.0	2.03
+60.0	12.75
+61.0	30.62
+62.0	36.79
+63.0	19.11
+64.0	2.15
+65.0	5.23
+66.0	13.42
+67.0	7.46
+69.0	2.46
+71.0	6.55
+72.0	13.85
+73.0	16.02
+74.0	7.55
+75.0	4.47
+79.0	2.34
+80.0	8.06
+81.0	5.21
+82.0	3.22
+83.0	7.1
+84.0	6.05
+85.0	6.38
+86.0	2.53
+87.0	3.44
+89.0	1.93
+95.0	3.8
+96.0	33.63
+97.0	67.27
+98.0	25.02
+99.0	31.7
+100.0	5.86
+106.0	2.03
+107.0	8.66
+108.0	3.94
+109.0	6.55
+131.0	12.51
+132.0	48.06
+133.0	32.0
+134.0	33.42
+135.0	18.37
+136.0	6.55
+137.0	2.96
+149.0	6.48
+151.0	3.39
+160.0	10.69
+161.0	4.76
+162.0	10.76
+163.0	3.58
+164.0	3.61
+167.0	4.06
+169.0	3.89
+177.0	4.76
+179.0	2.94
+192.0	6.69
+194.0	4.64
+195.0	6.79
+196.0	99.99
+197.0	11.45
+198.0	92.58
+199.0	7.82
+200.0	29.54
+201.0	2.08
+202.0	3.15
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/split/one-per-file/9.msp
--- a/test-data/split/one-per-file/9.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/split/one-per-file/9.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -22,70 +22,70 @@
 MOLECULAR_FORMULA: C6H3Cl3O
 TOTAL_EXACT_MASS: 195.924947756
 NUM PEAKS: 66
-53.0        14.63
-55.0        2.49
-57.0        2.2
-60.0        12.21
-61.0        32.06
-62.0        42.22
-63.0        36.9
-64.0        4.32
-65.0        8.43
-66.0        23.0
-67.0        12.65
-68.0        2.71
-71.0        6.78
-72.0        13.68
-73.0        17.64
-74.0        8.84
-75.0        5.57
-80.0        9.94
-81.0        8.84
-82.0        4.21
-83.0        8.62
-84.0        6.16
-85.0        5.83
-87.0        3.92
-89.0        2.2
-90.0        2.89
-91.0        2.09
-95.0        4.84
-96.0        34.11
-97.0        70.76
-98.0        39.72
-99.0        38.18
-100.0       10.63
-101.0       2.64
-106.0       2.45
-107.0       9.09
-108.0       3.77
-109.0       7.22
-111.0       2.23
-125.0       3.44
-126.0       8.91
-127.0       2.05
-128.0       3.52
-131.0       18.48
-132.0       57.96
-133.0       22.12
-134.0       40.71
-135.0       10.45
-136.0       7.81
-160.0       31.84
-161.0       5.2
-162.0       50.47
-163.0       5.2
-164.0       22.81
-166.0       5.57
-167.0       4.1
-168.0       2.56
-169.0       3.63
-195.0       3.59
-196.0       99.99
-197.0       9.68
-198.0       91.34
-199.0       7.07
-200.0       28.42
-201.0       2.09
-202.0       3.04
+53.0	14.63
+55.0	2.49
+57.0	2.2
+60.0	12.21
+61.0	32.06
+62.0	42.22
+63.0	36.9
+64.0	4.32
+65.0	8.43
+66.0	23.0
+67.0	12.65
+68.0	2.71
+71.0	6.78
+72.0	13.68
+73.0	17.64
+74.0	8.84
+75.0	5.57
+80.0	9.94
+81.0	8.84
+82.0	4.21
+83.0	8.62
+84.0	6.16
+85.0	5.83
+87.0	3.92
+89.0	2.2
+90.0	2.89
+91.0	2.09
+95.0	4.84
+96.0	34.11
+97.0	70.76
+98.0	39.72
+99.0	38.18
+100.0	10.63
+101.0	2.64
+106.0	2.45
+107.0	9.09
+108.0	3.77
+109.0	7.22
+111.0	2.23
+125.0	3.44
+126.0	8.91
+127.0	2.05
+128.0	3.52
+131.0	18.48
+132.0	57.96
+133.0	22.12
+134.0	40.71
+135.0	10.45
+136.0	7.81
+160.0	31.84
+161.0	5.2
+162.0	50.47
+163.0	5.2
+164.0	22.81
+166.0	5.57
+167.0	4.1
+168.0	2.56
+169.0	3.63
+195.0	3.59
+196.0	99.99
+197.0	9.68
+198.0	91.34
+199.0	7.07
+200.0	28.42
+201.0	2.09
+202.0	3.04
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/subsetting/subsetting_output.msp
--- a/test-data/subsetting/subsetting_output.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/subsetting/subsetting_output.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -4,63 +4,63 @@
 RETENTIONINDEX: -1
 SPECTRUMTYPE: Centroid
 NUM PEAKS: 57
-138.9121    10186226.0
-148.9337    1008656.0
-175.0641    26780143.0
-186.1095    2675456.0
-196.8658    21390430.0
-198.8647    21688594.0
-200.8848    7742528.0
-206.9034    26130980.0
-216.9205    32607700.0
-234.0134    2550129.0
-254.8252    23747536.0
-256.8215    31377637.0
-258.8237    15532799.0
-266.8652    9805546.0
-268.8537    3090354.0
-306.9914    3169316.0
-312.7841    10051801.0
-316.7777    10734168.0
-322.8157    6317648.0
-324.9549    8619910.0
-334.849     4178412.0
-342.8093    3285552.0
-349.9455    2050695.0
-350.9875    6150799.0
-351.941     1965882.0
-366.8281    3253770.0
-370.7418    9765463.0
-372.7383    19374863.0
-382.8218    12815572.0
-384.8177    8311500.0
-392.7685    10913351.0
-413.2664    3965867.0
-426.7772    5431633.0
-428.7834    8554675.0
-434.7287    9943329.0
-436.8161    3705247.0
-440.7322    10603010.0
-442.7401    8271752.0
-450.7016    8762673.0
-460.7076    4528973.0
-462.7862    2123666.0
-484.7242    4273989.0
-486.7743    4886062.0
-488.6825    12267966.0
-492.744     7662344.0
-494.8953    7188793.0
-498.8794    6811405.0
-500.8484    6520691.0
-502.7832    3567833.0
-510.763     4989757.0
-518.7415    4243468.0
-546.6093    7177067.0
-550.6949    6104789.0
-566.5977    5171811.0
-612.6927    2005587.0
-676.6436    1982714.0
-800.4451    2792137.0
+138.9121	10186226.0
+148.9337	1008656.0
+175.0641	26780143.0
+186.1095	2675456.0
+196.8658	21390430.0
+198.8647	21688594.0
+200.8848	7742528.0
+206.9034	26130980.0
+216.9205	32607700.0
+234.0134	2550129.0
+254.8252	23747536.0
+256.8215	31377637.0
+258.8237	15532799.0
+266.8652	9805546.0
+268.8537	3090354.0
+306.9914	3169316.0
+312.7841	10051801.0
+316.7777	10734168.0
+322.8157	6317648.0
+324.9549	8619910.0
+334.849	4178412.0
+342.8093	3285552.0
+349.9455	2050695.0
+350.9875	6150799.0
+351.941	1965882.0
+366.8281	3253770.0
+370.7418	9765463.0
+372.7383	19374863.0
+382.8218	12815572.0
+384.8177	8311500.0
+392.7685	10913351.0
+413.2664	3965867.0
+426.7772	5431633.0
+428.7834	8554675.0
+434.7287	9943329.0
+436.8161	3705247.0
+440.7322	10603010.0
+442.7401	8271752.0
+450.7016	8762673.0
+460.7076	4528973.0
+462.7862	2123666.0
+484.7242	4273989.0
+486.7743	4886062.0
+488.6825	12267966.0
+492.744	7662344.0
+494.8953	7188793.0
+498.8794	6811405.0
+500.8484	6520691.0
+502.7832	3567833.0
+510.763	4989757.0
+518.7415	4243468.0
+546.6093	7177067.0
+550.6949	6104789.0
+566.5977	5171811.0
+612.6927	2005587.0
+676.6436	1982714.0
+800.4451	2792137.0
 
 NAME: C002
 IONMODE: Negative
@@ -68,69 +68,69 @@
 RETENTIONINDEX: 1234.5
 SPECTRUMTYPE: Centroid
 NUM PEAKS: 35
-131.1733    1971789.0
-267.2688    6103973.0
-279.0196    1946255.0
-289.6491    46498377.0
-301.1565    15185412.0
-309.1649    18045974.0
-310.1623    295359836.0
-311.1658    13124727.0
-312.0296    38757284.0
-330.6757    12666597.0
-525.375     1073323842.0
-526.3783    181668883.0
-527.3812    23642795.0
-551.3321    111616808.0
-552.3348    28340614.0
-553.3314    2609936.0
-562.3269    7538206.0
-578.2905    7578406.0
-619.3008    4742103.0
-624.296     11790213.0
-813.5403    25060147.0
-814.5336    5865975.0
-955.1171    2322927.0
-1047.7378   150394804.0
-1048.7399   90978863.0
-1049.7432   29946438.0
-1050.7453   6807767.0
-1069.7158   5074652.0
-1074.1979   3402288.0
-1075.1968   33352763.0
-1076.2004   10417953.0
-1101.6535   2023916.0
-1206.3127   3738816.0
-1216.8041   4439324.0
-1217.807    3565334.0
+131.1733	1971789.0
+267.2688	6103973.0
+279.0196	1946255.0
+289.6491	46498377.0
+301.1565	15185412.0
+309.1649	18045974.0
+310.1623	295359836.0
+311.1658	13124727.0
+312.0296	38757284.0
+330.6757	12666597.0
+525.375	1073323842.0
+526.3783	181668883.0
+527.3812	23642795.0
+551.3321	111616808.0
+552.3348	28340614.0
+553.3314	2609936.0
+562.3269	7538206.0
+578.2905	7578406.0
+619.3008	4742103.0
+624.296	11790213.0
+813.5403	25060147.0
+814.5336	5865975.0
+955.1171	2322927.0
+1047.7378	150394804.0
+1048.7399	90978863.0
+1049.7432	29946438.0
+1050.7453	6807767.0
+1069.7158	5074652.0
+1074.1979	3402288.0
+1075.1968	33352763.0
+1076.2004	10417953.0
+1101.6535	2023916.0
+1206.3127	3738816.0
+1216.8041	4439324.0
+1217.807	3565334.0
 
 NAME: C004
 IONMODE: Negative
 RETENTIONTIME: 473.48
 SPECTRUMTYPE: Centroid
 NUM PEAKS: 24
-124.1405    6517662.0
-170.2437    1237313.0
-275.6336    28001849.0
-296.147     190395687.0
-482.3247    145772322.0
-483.3283    36245876.0
-496.34      12577588056.0
-497.3442    3337125302.0
-498.3462    532285213.0
-499.3493    68176083.0
-770.964     49250157.0
-771.9675    22666873.0
-783.9721    9839299.0
-784.9749    3622908.0
-949.6233    8009033.0
-950.6274    3674694.0
-991.6726    1420557258.0
-992.6749    763118028.0
-993.6787    239161906.0
-994.6801    53549573.0
-1017.6897   168186952.0
-1018.6656   120599518.0
-1019.6555   57647644.0
-1020.6591   12469103.0
+124.1405	6517662.0
+170.2437	1237313.0
+275.6336	28001849.0
+296.147	190395687.0
+482.3247	145772322.0
+483.3283	36245876.0
+496.34	12577588056.0
+497.3442	3337125302.0
+498.3462	532285213.0
+499.3493	68176083.0
+770.964	49250157.0
+771.9675	22666873.0
+783.9721	9839299.0
+784.9749	3622908.0
+949.6233	8009033.0
+950.6274	3674694.0
+991.6726	1420557258.0
+992.6749	763118028.0
+993.6787	239161906.0
+994.6801	53549573.0
+1017.6897	168186952.0
+1018.6656	120599518.0
+1019.6555	57647644.0
+1020.6591	12469103.0
 
diff -r 9e83636da9d3 -r 50836782d36f test-data/subsetting/subsetting_output2.msp
--- a/test-data/subsetting/subsetting_output2.msp	Thu Nov 14 15:12:29 2024 +0000
+++ b/test-data/subsetting/subsetting_output2.msp	Mon Jun 30 13:04:10 2025 +0000
@@ -3,56 +3,56 @@
 RETENTIONTIME: 483.67
 SPECTRUMTYPE: Centroid
 NUM PEAKS: 26
-265.2529    11366224.0
-266.2564    1420444.0
-279.6362    29849749.0
-280.6546    8848921.0
-288.6414    202172046.0
-378.2093    15309961.0
-379.1966    2902366.0
-522.3565    4089569222.0
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 RETENTIONTIME: 41.72
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