# HG changeset patch
# User recetox
# Date 1683022550 0
# Node ID f0ad1b8685fd6b066eff342de9e87a13145a90eb

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52

diff -r 000000000000 -r f0ad1b8685fd macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,99 @@
+<macros>
+    <token name="@TOOL_VERSION@">0.17.0</token>
+
+    <xml name="creator">
+        <creator>
+            <yield/>
+            <person
+                givenName="Helge"
+                familyName="Hecht"
+                url="https://github.com/hechth"
+                identifier="0000-0001-6744-996X" />
+            <person
+                givenName="Maksym"
+                familyName="Skoryk"
+                url="https://github.com/maximskorik"
+                identifier="0000-0003-2056-8018" />
+            <person
+                givenName="Zargham"
+                familyName="Ahmad"
+                url="https://github.com/zargham-ahmad"
+                identifier="0000-0002-6096-224X" />
+            <person
+                givenName="Wudmir"
+                familyName="Rojas"
+                url="https://github.com/wverastegui"
+                identifier="0000-0001-7036-9987" />
+            <organization
+                url="https://www.recetox.muni.cz/"
+                email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
+                name="RECETOX MUNI" />
+        </creator>
+    </xml>
+    
+    <token name="@HELP_matchms@">
+        <![CDATA[
+            Documentation
+                For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst
+                and https://matchms.readthedocs.io/en/latest/.
+
+            Upstream Tools
+                +-----------+---------------+--------+-----------+
+                | Name      | Output File   | Format | Parameter |
+                +===========+===============+========+===========+
+                | RAMClustR | Mass spectra  | msp    | references|
+                +-----------+---------------+--------+-----------+
+                | RAMClustR | Mass spectra  | msp    | queries   |
+                +-----------+---------------+--------+-----------+
+
+            Downstream Tools
+                The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**. 
+        ]]>
+    </token>
+    
+    <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/.
+        
+        **Upstream Tools**
+
+        matchMS similarity
+        
+        **Downstream Tools**
+        
+        The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape).
+        ]]>
+    </token>
+    
+    <token name="@HELP_formatter@">
+        <![CDATA[
+            Usage
+                This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**.
+                The tool can be operated on two modes based on (i) thresholds or (ii) top k matches.
+
+            Input Table Format
+                The tool expects a JSON file containing serialized matchMS Scores object.
+
+            Output Table Format
+                +----------+-----------+---------+--------+
+                | query    | reference | matches | scores |
+                +==========+===========+=========+========+
+                | C001     | Glycine   |      6  | 0.5    |
+                +----------+-----------+---------+--------+
+                | C002     | Glycine   |     3   | 0.34   |
+                +----------+-----------+---------+--------+
+                |   ...    | ...       | ...     | ...    |
+                +----------+-----------+---------+--------+
+        ]]>
+    </token>
+    
+        <xml name="citations">
+            <citations>
+                <citation type="doi">10.5281/zenodo.7178586</citation>
+                <citation type="doi">10.21105/joss.02411</citation>
+            </citations>
+        </xml>
+
+</macros>
diff -r 000000000000 -r f0ad1b8685fd matchms_convert.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_convert.xml	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,80 @@
+<tool id="matchms_convert" name="matchms convert" version="@TOOL_VERSION@+galaxy0" profile="21.05">
+    <description>convert between mass spectral library formats using matchms</description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="creator"/>
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">matchms</requirement>
+    </requirements>
+
+    <command detect_errors='aggressive'><![CDATA[
+        python ${matchms_python_cli}
+    ]]></command>
+
+<configfiles>
+<configfile name="matchms_python_cli">
+from matchms.importing import load_from_msp, load_from_mgf, load_from_json
+from matchms.exporting import save_as_msp, save_as_mgf, save_as_json
+spectra = list(load_from_${spectral_library.ext}("${spectral_library}", False))
+#if $output_format == "msp"
+save_as_msp(spectra, "${converted_library}", write_peak_comments = False)
+#else
+save_as_${output_format}(spectra, "${converted_library}")
+#end if
+</configfile>
+</configfiles>
+
+    <inputs>
+        <param label="Spectra file" name="spectral_library" type="data" format="msp,mgf,json" help="Mass spectral library file to convert." />
+
+        <param label="Spectral library format" name="output_format" type="select"
+            help="Output format to convert the spectral library into.">
+            <option value="msp" selected="true">msp</option>
+            <option value="mgf">mgf</option>
+            <option value="json">json</option>
+        </param>
+    </inputs>
+
+    <outputs>
+        <data label="${tool.name} from ${spectral_library.ext} to ${output_format} on ${on_string}" name="converted_library" format="msp">
+            <change_format>
+                <when input="output_format" value="mgf" format="mgf" />
+                <when input="output_format" value="json" format="json" />
+            </change_format>
+        </data>
+    </outputs>
+
+    <tests>
+        <test>
+            <param name="spectral_library" value="similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp" ftype="msp"/>
+            <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="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="output_format" value="msp"/>
+            <output name="converted_library" file="convert/msp_out.msp" ftype="msp"/>
+        </test>
+    </tests>
+
+
+    <help><![CDATA[
+    Documentation
+        Mass spectral libraries are often stored in various formats, such as `msp`, `mgf` or `json`.
+        This tool can be used to convert from one library format to another.
+
+        Please note that peak comments in `RIKEN` style `msp` files are lost upon conversion.
+        Additionally, some of the metadata keywords might change during the conversion process, as they are harmonized internally with matchms.
+
+        For more documentation on the matchms library see https://github.com/matchms/matchms/blob/master/README.rst and https://matchms.readthedocs.io/en/latest/.
+    ]]></help>
+
+
+    <expand macro="citations"/>
+</tool>
diff -r 000000000000 -r f0ad1b8685fd test-data/convert/json_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/json_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
+[{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": "1.232997", "precursor_mz": "184.0194", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": "5.259445", "precursor_mz": "202.0863", "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": "2.025499", "precursor_mz": "238.0844", "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": "2.866696", "precursor_mz": "230.0072", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": "7.060486", "precursor_mz": "388.1316", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": "1.153307", "precursor_mz": "142.0089", "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": "2.876307", "precursor_mz": "225.0525", "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": "1.33423", "precursor_mz": "214.0303", "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": "7.736881", "precursor_mz": "466.9978", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": "2.242985", "precursor_mz": "256.9308", "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": "2.914602", "precursor_mz": "288.0491", "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": "1.483623", "precursor_mz": "223.075", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": "7.163228", "precursor_mz": "411.1956", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": "1.483623", "precursor_mz": "223.075", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": "7.19165", "precursor_mz": "383.1642", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": "6.711947", "precursor_mz": "222.0702", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": "4.241355", "precursor_mz": "229.1121", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": "4.909884", "precursor_mz": "221.0497", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": "5.074083", "precursor_mz": "226.09", "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": "6.352629", "precursor_mz": "226.0899", "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": "4.14677", "precursor_mz": "222.1128", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": "6.824893", "precursor_mz": "291.09", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": "5.193264", "precursor_mz": "213.0795", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": "5.00998", "precursor_mz": "199.1809", "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": "6.124817", "precursor_mz": "268.1547", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": "6.959446", "precursor_mz": "311.0396", "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": "5.711479", "precursor_mz": "233.0248", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": "2.808769", "precursor_mz": "224.092", "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": "4.036841", "precursor_mz": "224.092", "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": "5.279047", "precursor_mz": "208.1339", "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": "7.258582", "precursor_mz": "489.044", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": "4.295248", "precursor_mz": "233.0903", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": "6.068144", "precursor_mz": "248.0593", "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": "2.534817", "precursor_mz": "238.1075", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": "7.23968", "precursor_mz": "528.0795", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": "6.291288", "precursor_mz": "321.218", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": "4.953308", "precursor_mz": "207.1494", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": "6.428301", "precursor_mz": "249.0202", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": "5.555997", "precursor_mz": "259.0081", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": "5.086284", "precursor_mz": "215.0587", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": "7.007411", "precursor_mz": "302.1392", "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": "2.603287", "precursor_mz": "165.1026", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": "4.552796", "precursor_mz": "194.1181", "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": "7.421628", "precursor_mz": "388.107", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": "5.922128", "precursor_mz": "233.1652", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": "6.048454", "precursor_mz": "233.1654", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": "7.094566", "precursor_mz": "258.0717", "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": "6.978649", "precursor_mz": "359.0412", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": "6.134321", "precursor_mz": "180.1022", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": "3.894733", "precursor_mz": "210.1129", "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": "6.834164", "precursor_mz": "275.0721", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": "2.886323", "precursor_mz": "239.1508", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": "5.65392", "precursor_mz": "208.1339", "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": "4.38309", "precursor_mz": "228.1282", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": "6.9269", "precursor_mz": "404.1249", "collision_energy": "", "peaks_json": [[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], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [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], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": "7.079875", "precursor_mz": "326.1756", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": "6.811709", "precursor_mz": "343.0408", "collision_energy": "", "peaks_json": [[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], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [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]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": "3.923062", "precursor_mz": "237.1238", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": "6.898515", "precursor_mz": "412.045", "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": "6.589343", "precursor_mz": "481.9785", "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": "7.397017", "precursor_mz": "303.0207", "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": "6.669806", "precursor_mz": "226.1346", "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": "0.7250975", "precursor_mz": "167.1043", "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": "1.057777", "precursor_mz": "167.1043", "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": "7.042906", "precursor_mz": "327.1716", "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": "7.977267", "precursor_mz": "307.1813", "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": "6.679342", "precursor_mz": "302.0717", "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": "7.825895", "precursor_mz": "422.2081", "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": "1.603478", "precursor_mz": "230.054", "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": "7.061409", "precursor_mz": "459.0882", "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": "6.193638", "precursor_mz": "324.1214", "collision_energy": "", "peaks_json": [[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], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": "6.193638", "precursor_mz": "302.1392", "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": "3.913752", "precursor_mz": "297.0566", "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": "3.079668", "precursor_mz": "256.0602", "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": "6.964275", "precursor_mz": "412.1314", "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": "6.936112", "precursor_mz": "224.1185", "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": "1.502809", "precursor_mz": "203.1141", "collision_energy": "", "peaks_json": [[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], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": "7.19479", "precursor_mz": "507.1251", "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": "5.550616", "precursor_mz": "280.1547", "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": "6.259462", "precursor_mz": "289.1221", "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [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]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": "4.402048", "precursor_mz": "279.1344", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": "7.089308", "precursor_mz": "376.0388", "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": "1.373368", "precursor_mz": "218.1044", "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": "4.72542", "precursor_mz": "218.1182", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": "5.598423", "precursor_mz": "200.1186", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": "7.483148", "precursor_mz": "322.1441", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": "6.63015", "precursor_mz": "270.1492", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": "4.628222", "precursor_mz": "298.2747", "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": "7.223254", "precursor_mz": "334.1692", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": "6.495691", "precursor_mz": "294.101", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": "7.117416", "precursor_mz": "409.1378", "collision_energy": "", "peaks_json": [[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], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": "7.042906", "precursor_mz": "336.0327", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": "7.693292", "precursor_mz": "308.0046", "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": "7.674882", "precursor_mz": "395.1498", "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": "3.185351", "precursor_mz": "226.1667", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": "3.288845", "precursor_mz": "226.1663", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": "4.508498", "precursor_mz": "298.2746", "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": "7.209623", "precursor_mz": "210.9997", "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": "6.076324", "precursor_mz": "317.1649", "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": "7.028851", "precursor_mz": "306.1638", "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": "5.514598", "precursor_mz": "236.0745", "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": "6.687163", "precursor_mz": "360.1401", "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": "7.277172", "precursor_mz": "360.1401", "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": "2.767634", "precursor_mz": "250.0162", "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": "6.824718", "precursor_mz": "325.0526", "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": "5.828761", "precursor_mz": "396.991", "collision_energy": "", "peaks_json": [[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], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": "6.01901", "precursor_mz": "287.0957", "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": "6.626915", "precursor_mz": "312.1172", "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": "6.367518", "precursor_mz": "436.9474", "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": "6.476889", "precursor_mz": "364.0744", "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": "7.46046", "precursor_mz": "353.1096", "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": "7.143147", "precursor_mz": "299.0857", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": "4.438974", "precursor_mz": "340.0492", "collision_energy": "", "peaks_json": [[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], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": "4.953537", "precursor_mz": "272.1545", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": "4.458099", "precursor_mz": "215.0965", "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [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], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [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], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": "4.990861", "precursor_mz": "242.1439", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": "7.556859", "precursor_mz": "365.1459", "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": "3.75983", "precursor_mz": "214.1124", "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": "4.825635", "precursor_mz": "386.99", "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": "4.990861", "precursor_mz": "242.1439", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": "2.44406", "precursor_mz": "202.0437", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": "4.159843", "precursor_mz": "253.0315", "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": "2.35524", "precursor_mz": "292.0273", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": "5.514598", "precursor_mz": "190.0439", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": "6.876775", "precursor_mz": "331.0412", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": "7.045859", "precursor_mz": "337.1223", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": "7.093534", "precursor_mz": "376.0173", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": "5.240544", "precursor_mz": "302.1111", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": "2.456748", "precursor_mz": "185.0715", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": "6.138374", "precursor_mz": "292.122", "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": "6.36811", "precursor_mz": "292.1225", "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": "6.830443", "precursor_mz": "328.0983", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": "7.351549", "precursor_mz": "406.0727", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": "6.999194", "precursor_mz": "326.0832", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": "6.999194", "precursor_mz": "330.0806", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": "6.802904", "precursor_mz": "328.0626", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": "2.246086", "precursor_mz": "210.1608", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": "6.793731", "precursor_mz": "314.0833", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": "7.112235", "precursor_mz": "334.1694", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": "7.017605", "precursor_mz": "320.1538", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": "6.452959", "precursor_mz": "315.0705", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": "6.358851", "precursor_mz": "294.1362", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": "6.747501", "precursor_mz": "284.0724", "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": "6.999194", "precursor_mz": "342.0777", "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": "6.933391", "precursor_mz": "308.1532", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": "6.434036", "precursor_mz": "372.0302", "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": "6.821252", "precursor_mz": "346.094", "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": "6.793731", "precursor_mz": "318.1369", "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [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], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": "6.970665", "precursor_mz": "760.5021", "collision_energy": "", "peaks_json": [[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], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": "6.999389", "precursor_mz": "886.5328", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": "4.613603", "precursor_mz": "304.2642", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": "7.279784", "precursor_mz": "411.1127", "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": "6.884336", "precursor_mz": "732.4695", "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": "6.637813", "precursor_mz": "374.1972", "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [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], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": "6.875065", "precursor_mz": "748.4996", "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": "6.67979", "precursor_mz": "495.1986", "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": "0.8035756", "precursor_mz": "209.129", "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": "1.13997", "precursor_mz": "209.129", "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": "0.7535679", "precursor_mz": "189.1603", "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": "1.081971", "precursor_mz": "189.1603", "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": "0.7730471", "precursor_mz": "222.1239", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": "1.13043", "precursor_mz": "222.1239", "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": "1.682191", "precursor_mz": "223.1443", "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": "7.14553", "precursor_mz": "329.1426", "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": "6.430396", "precursor_mz": "301.1192", "collision_energy": "", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "precursortype": "[M+H]+", "ionmode": "Positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": "6.570995", "precursor_mz": "301.1185", "collision_energy": "", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}]
\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/convert/mgf_out.mgf
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/mgf_out.mgf	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,7057 @@
+BEGIN IONS
+SCANNUMBER=1161
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C4H10NO3PS
+INCHIKEY=YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI=
+SMILES=COP(=O)(N=C(O)C)SC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+NUM_PEAKS=16
+COMPOUND_NAME=Acephate
+RETENTION_TIME=1.232997
+PRECURSOR_MZ=184.0194
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2257
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H11NO2
+INCHIKEY=CVXBEEMKQHEXEN-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cccc2c1cccc2)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=1
+COMPOUND_NAME=Carbaryl
+RETENTION_TIME=5.259445
+PRECURSOR_MZ=202.0863
+COLLISION_ENERGY=
+145.06491 1326147.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1516
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H16NO5P
+INCHIKEY=VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI=
+SMILES=COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Dicrotophos
+RETENTION_TIME=2.025499
+PRECURSOR_MZ=238.0844
+COLLISION_ENERGY=
+112.074 102027.0 
+112.07591 9070987.0 
+127.01563 3230337.0 
+193.02605 7897744.0 
+238.08437 2973124.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1865
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C5H12NO3PS2
+INCHIKEY=MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(CSP(=S)(OC)OC)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Dimethoate
+RETENTION_TIME=2.866696
+PRECURSOR_MZ=230.0072
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3852
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C21H22NO4Cl
+INCHIKEY=QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI=
+SMILES=COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Dimethomorph
+RETENTION_TIME=7.060486
+PRECURSOR_MZ=388.1316
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1009
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C2H8NO2PS
+INCHIKEY=NNKVPIKMPCQWCG-ZCFIWIBFSA-N
+INCHI=
+SMILES=COP(=O)(SC)N
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Methamidophos
+RETENTION_TIME=1.153307
+PRECURSOR_MZ=142.0089
+COLLISION_ENERGY=
+98.00042 37721.0 
+109.98272 71172.0 
+112.01607 2867923.0 
+127.99321 75837.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1924
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C7H13O6P
+INCHIKEY=GEPDYQSQVLXLEU-UHFFFAOYSA-N
+INCHI=
+SMILES=COC(=O)C=C(OP(=O)(OC)OC)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Mevinphos
+RETENTION_TIME=2.876307
+PRECURSOR_MZ=225.0525
+COLLISION_ENERGY=
+99.04416 295529.0 
+127.01563 1960973.0 
+193.02605 1150190.0 
+225.05209 101872.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1246
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C5H12NO4PS
+INCHIKEY=PZXOQEXFMJCDPG-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(CSP(=O)(OC)OC)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Omethoate
+RETENTION_TIME=1.33423
+PRECURSOR_MZ=214.0303
+COLLISION_ENERGY=
+104.01654 86844.0 
+124.98233 194375.0 
+127.01563 4696021.0 
+128.97701 47970.0 
+142.99275 4310988.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5447
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H20O6P2S3
+INCHIKEY=WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI=
+SMILES=COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=44
+COMPOUND_NAME=Temephos
+RETENTION_TIME=7.736881
+PRECURSOR_MZ=466.9978
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1625
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C4H8O4Cl3P
+INCHIKEY=NFACJZMKEDPNKN-VKHMYHEASA-N
+INCHI=
+SMILES=COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Trichlorfon
+RETENTION_TIME=2.242985
+PRECURSOR_MZ=256.9308
+COLLISION_ENERGY=
+93.01007 104589.0 
+97.00512 72293.0 
+112.99994 32292.0 
+127.01563 3150219.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2002
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H18NO4PS2
+INCHIKEY=LESVOLZBIFDZGS-ZETCQYMHSA-N
+INCHI=
+SMILES=CN=C(C(SCCSP(=O)(OC)OC)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Vamidothion
+RETENTION_TIME=2.914602
+PRECURSOR_MZ=288.0491
+COLLISION_ENERGY=
+118.03215 464396.0 
+146.06366 10321336.0 
+288.04907 1456244.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1209
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C7H14N2O4S
+INCHIKEY=YRRKLBAKDXSTNC-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(ON=CC(S(=O)(=O)C)(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Aldicarb sulfone
+RETENTION_TIME=1.483623
+PRECURSOR_MZ=223.075
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4766
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H30N2O5S
+INCHIKEY=FYZBOYWSHKHDMT-UHFFFAOYSA-N
+INCHI=
+SMILES=CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Benfuracarb
+RETENTION_TIME=7.163228
+PRECURSOR_MZ=411.1956
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1209
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C7H14N2O4S
+INCHIKEY=CTJBHIROCMPUKL-HOITVRGQSA-N
+INCHI=
+SMILES=CN=C(ON=C(C(S(=O)(=O)C)C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Butoxycarboxim
+RETENTION_TIME=1.483623
+PRECURSOR_MZ=223.075
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4928
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H26N2O5S
+INCHIKEY=HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=49
+COMPOUND_NAME=Furathiocarb
+RETENTION_TIME=7.19165
+PRECURSOR_MZ=383.1642
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3333
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H11N3OS
+INCHIKEY=RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(N(c1nc2c(s1)cccc2)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Methabenzthiazuron
+RETENTION_TIME=6.711947
+PRECURSOR_MZ=222.0702
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1984
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H16N4OS
+INCHIKEY=HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(N(c1nnc(s1)C(C)(C)C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Tebuthiuron
+RETENTION_TIME=4.241355
+PRECURSOR_MZ=229.1121
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2185
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H8N4OS
+INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccccc1)Nc1cnns1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Thidiazuron
+RETENTION_TIME=4.909884
+PRECURSOR_MZ=221.0497
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2307
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15NO2S
+INCHIKEY=HEZNVIYQEUHLNI-UHFFFAOYSA-N
+INCHI=
+SMILES=CCSCc1ccccc1OC(=NC)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Ethiofencarb
+RETENTION_TIME=5.074083
+PRECURSOR_MZ=226.09
+COLLISION_ENERGY=
+95.04929 42106.0 
+105.04477 32913.0 
+107.04936 243964.0 
+120.08101 4266.0 
+134.0966 5759.0 
+147.93529 2678.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2724
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15NO2S
+INCHIKEY=YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cc(C)c(c(c1)C)SC)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Methiocarb
+RETENTION_TIME=6.352629
+PRECURSOR_MZ=226.0899
+COLLISION_ENERGY=
+121.06488 799606.0 
+122.07284 96691.0 
+169.06853 4882474.0 
+226.08951 145633.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1753
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H15NO3
+INCHIKEY=DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cccc2c1OC(C2)(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Carbofuran
+RETENTION_TIME=4.14677
+PRECURSOR_MZ=222.1128
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4866
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H15N2O2Cl
+INCHIKEY=IVUXTESCPZUGJC-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=34
+COMPOUND_NAME=Chloroxuron
+RETENTION_TIME=6.824893
+PRECURSOR_MZ=291.09
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2586
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H13N2OCl
+INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccc(c(c1)Cl)C)N(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=14
+COMPOUND_NAME=Chlortoluron
+RETENTION_TIME=5.193264
+PRECURSOR_MZ=213.0795
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2273
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H22N2O
+INCHIKEY=DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN(C(=NC1CCCCCCC1)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Cycluron
+RETENTION_TIME=5.00998
+PRECURSOR_MZ=199.1809
+COLLISION_ENERGY=
+89.07108 1303776.0 
+111.11694 18709.0 
+147.92079 14411.0 
+147.93768 15209.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3582
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H21NO4
+INCHIKEY=LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI=
+SMILES=CCOc1cc(ccc1OCC)N=C(OC(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Diethofencarb
+RETENTION_TIME=6.124817
+PRECURSOR_MZ=268.1547
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5619
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H9N2O2ClF2
+INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI=
+SMILES=O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Diflubenzuron
+RETENTION_TIME=6.959446
+PRECURSOR_MZ=311.0396
+COLLISION_ENERGY=
+141.01498 340685.0 
+158.04167 9035608.0 
+311.03952 2283440.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3192
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H10N2OCl2
+INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Diuron
+RETENTION_TIME=5.711479
+PRECURSOR_MZ=233.0248
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1320
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H13NO4
+INCHIKEY=SDKQRNRRDYRQKY-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1ccccc1C1OCCO1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Dioxacarb
+RETENTION_TIME=2.808769
+PRECURSOR_MZ=224.092
+COLLISION_ENERGY=
+95.04929 26554.0 
+123.04434 805609.0 
+162.05486 264649.0 
+167.07042 1519113.0 
+208.95668 21966.0 
+224.12801 18664.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1667
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H13NO4
+INCHIKEY=XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cccc2c1OC(O2)(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Bendiocarb
+RETENTION_TIME=4.036841
+PRECURSOR_MZ=224.092
+COLLISION_ENERGY=
+109.02843 576717.0 
+167.07042 2075283.0 
+224.092 50305.0 
+224.12801 22894.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2735
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H17NO2
+INCHIKEY=DIRFUJHNVNOBMY-VIFPVBQESA-N
+INCHI=
+SMILES=CCC(c1ccccc1OC(=NC)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Fenobucarb
+RETENTION_TIME=5.279047
+PRECURSOR_MZ=208.1339
+COLLISION_ENERGY=
+95.04929 2304002.0 
+151.1118 339052.0 
+152.07103 1283617.0 
+208.13309 261671.0 
+208.15242 67196.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7794
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C21H11N2O3ClF6
+INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Flufenoxuron
+RETENTION_TIME=7.258582
+PRECURSOR_MZ=489.044
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1879
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H11N2OF3
+INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=14
+COMPOUND_NAME=Fluometuron
+RETENTION_TIME=4.295248
+PRECURSOR_MZ=233.0903
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3521
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H10N3OCl
+INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Forchlorfenuron
+RETENTION_TIME=6.068144
+PRECURSOR_MZ=248.0593
+COLLISION_ENERGY=
+93.04498 1144138.0 
+94.06544 222850.0 
+111.05567 15214406.0 
+129.02182 20609304.0 
+137.03458 1954463.0 
+155.00107 2962225.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1109
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H15NO4
+INCHIKEY=RHSUJRQZTQNSLL-JTQLQIEISA-N
+INCHI=
+SMILES=CN=C(Oc1cccc2c1OC(C2O)(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=3-Hydroxycarbofuran
+RETENTION_TIME=2.534817
+PRECURSOR_MZ=238.1075
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7519
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C22H17N3O7ClF3
+INCHIKEY=VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI=
+SMILES=COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=38
+COMPOUND_NAME=Indoxacarb
+RETENTION_TIME=7.23968
+PRECURSOR_MZ=528.0795
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3798
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H28N2O3
+INCHIKEY=NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI=
+SMILES=CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Iprovalicarb
+RETENTION_TIME=6.291288
+PRECURSOR_MZ=321.218
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2221
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H18N2O
+INCHIKEY=PUIYMUZLKQOUOZ-UHFFFAOYSA-N
+INCHI=
+SMILES=O=C(N(C)C)Nc1ccc(cc1)C(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=27
+COMPOUND_NAME=Isoproturon
+RETENTION_TIME=4.953308
+PRECURSOR_MZ=207.1494
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3991
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H10N2O2Cl2
+INCHIKEY=XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI=
+SMILES=CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=17
+COMPOUND_NAME=Linuron
+RETENTION_TIME=6.428301
+PRECURSOR_MZ=249.0202
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2948
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H11N2O2Br
+INCHIKEY=WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI=
+SMILES=CON(C(=O)Nc1ccc(cc1)Br)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Metobromuron
+RETENTION_TIME=5.555997
+PRECURSOR_MZ=259.0081
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2345
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H11N2O2Cl
+INCHIKEY=LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI=
+SMILES=CON(C(=O)Nc1ccc(cc1)Cl)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Monolinuron
+RETENTION_TIME=5.086284
+PRECURSOR_MZ=215.0587
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6056
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H19NO4
+INCHIKEY=HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Fenoxycarb
+RETENTION_TIME=7.007411
+PRECURSOR_MZ=302.1392
+COLLISION_ENERGY=
+88.03963 3398675.0 
+116.07085 7870537.0 
+256.09756 3714539.0 
+302.13986 4154405.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1173
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H12N2O
+INCHIKEY=XXOYNJXVWVNOOJ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN(C(=Nc1ccccc1)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Fenuron
+RETENTION_TIME=2.603287
+PRECURSOR_MZ=165.1026
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2001
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15NO2
+INCHIKEY=QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1ccccc1C(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Isoprocarb
+RETENTION_TIME=4.552796
+PRECURSOR_MZ=194.1181
+COLLISION_ENERGY=
+95.04929 1741248.0 
+137.09615 1255669.0 
+152.07103 658146.0 
+194.11743 393850.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=8910
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H18N3O4Cl
+INCHIKEY=HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI=
+SMILES=COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=11
+COMPOUND_NAME=Pyraclostrobin
+RETENTION_TIME=7.421628
+PRECURSOR_MZ=388.107
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3358
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H20N2O
+INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI=
+SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Siduron_1
+RETENTION_TIME=5.922128
+PRECURSOR_MZ=233.1652
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3451
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H20N2O
+INCHIKEY=JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI=
+SMILES=CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Siduron_2
+RETENTION_TIME=6.048454
+PRECURSOR_MZ=233.1654
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6489
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H16NOClS
+INCHIKEY=QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN(C(=O)SCc1ccc(cc1)Cl)CC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Thiobencarb
+RETENTION_TIME=7.094566
+PRECURSOR_MZ=258.0717
+COLLISION_ENERGY=
+89.03883 1114558.0 
+98.99973 585236.0 
+125.01533 28327212.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5946
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H10N2O3ClF3
+INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N
+INCHI=
+SMILES=O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Triflumuron
+RETENTION_TIME=6.978649
+PRECURSOR_MZ=359.0412
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3629
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H13NO2
+INCHIKEY=VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(OC(=Nc1ccccc1)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=13
+COMPOUND_NAME=Propham
+RETENTION_TIME=6.134321
+PRECURSOR_MZ=180.1022
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1562
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15NO3
+INCHIKEY=ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1ccccc1OC(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Propoxur
+RETENTION_TIME=3.894733
+PRECURSOR_MZ=210.1129
+COLLISION_ENERGY=
+93.03366 11976.0 
+111.04436 1112660.0 
+153.09126 254920.0 
+168.06589 785437.0 
+199.97662 26875.0 
+210.11256 38244.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4942
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H16N2OCl2
+INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Neburon
+RETENTION_TIME=6.834164
+PRECURSOR_MZ=275.0721
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1410
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H18N4O2
+INCHIKEY=YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI=
+SMILES=CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Pirimicarb
+RETENTION_TIME=2.886323
+PRECURSOR_MZ=239.1508
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3089
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H17NO2
+INCHIKEY=DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cc(C)cc(c1)C(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Promecarb
+RETENTION_TIME=5.65392
+PRECURSOR_MZ=208.1339
+COLLISION_ENERGY=
+109.0651 1911986.0 
+151.1118 3833728.0 
+208.13309 173991.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2984
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H17N5S
+INCHIKEY=RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Ametryn
+RETENTION_TIME=4.38309
+PRECURSOR_MZ=228.1282
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7002
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C22H17N3O5
+INCHIKEY=WFDXOXNFNRHQEC-UHFFFAOYSA-N
+INCHI=
+SMILES=COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=46
+COMPOUND_NAME=Azoxystrobin
+RETENTION_TIME=6.9269
+PRECURSOR_MZ=404.1249
+COLLISION_ENERGY=
+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 
+210.04311 1974682.0 
+210.0668 342264.0 
+211.05078 355209.0 
+216.06657 1168439.0 
+246.07988 182890.0 
+272.0834 1282380.0 
+273.06769 795436.0 
+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 
+344.10461 2718360.0 
+372.10004 167044.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7850
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H23NO3
+INCHIKEY=CJPQIRJHIZUAQP-INIZCTEOSA-N
+INCHI=
+SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Benalaxyl
+RETENTION_TIME=7.079875
+PRECURSOR_MZ=326.1756
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6328
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H12N2OCl2
+INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=27
+COMPOUND_NAME=Boscalid
+RETENTION_TIME=6.811709
+PRECURSOR_MZ=343.0408
+COLLISION_ENERGY=
+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 
+216.08105 60699.0 
+227.07349 93814.0 
+228.08148 96430.0 
+229.08876 93365.0 
+230.03716 77307.0 
+238.04195 58994.0 
+242.08464 181011.0 
+243.09259 680474.0 
+244.09969 317520.0 
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2756
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H16N2O3
+INCHIKEY=AMRQXHFXNZFDCH-VIFPVBQESA-N
+INCHI=
+SMILES=CCN=C(C(OC(=Nc1ccccc1)O)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Carbetamide
+RETENTION_TIME=3.923062
+PRECURSOR_MZ=237.1238
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6914
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H14N3O3Cl2F3
+INCHIKEY=MLKCGVHIFJBRCD-JTQLQIEISA-N
+INCHI=
+SMILES=CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=75
+COMPOUND_NAME=Carfentrazone ethyl
+RETENTION_TIME=6.898515
+PRECURSOR_MZ=412.045
+COLLISION_ENERGY=
+87.03558 102938.0 
+92.03108 108928.0 
+140.99028 93612.0 
+168.00159 290200.0 
+168.98535 256214.0 
+169.00954 280404.0 
+169.99326 139258.0 
+176.0387 59605.0 
+176.96758 2472383.0 
+183.0123 267100.0 
+183.99632 81664.0 
+186.01216 91455.0 
+194.98845 136592.0 
+195.99637 326492.0 
+197.00471 52605.0 
+201.9623 154634.0 
+203.97847 447264.0 
+204.96245 1832179.0 
+206.02895 92544.0 
+207.03662 171674.0 
+209.02803 384802.0 
+209.99982 113563.0 
+211.00719 472507.0 
+212.01517 66934.0 
+213.00288 312895.0 
+214.01096 51013.0 
+215.02534 55407.0 
+220.9915 95557.0 
+221.97609 58129.0 
+222.00006 181469.0 
+223.00748 74723.0 
+223.9912 1241221.0 
+226.03568 99992.0 
+227.98999 56867.0 
+228.9734 154659.0 
+228.99759 849754.0 
+229.9576 291454.0 
+230.96507 364210.0 
+231.97353 309882.0 
+232.98094 634253.0 
+233.00957 190835.0 
+233.99303 64478.0 
+236.01566 50291.0 
+239.00291 79639.0 
+240.99757 4112806.0 
+242.00581 1279056.0 
+246.98367 100821.0 
+248.98016 83634.0 
+248.9865 48588.0 
+249.9944 112801.0 
+251.02658 84213.0 
+252.03403 720952.0 
+256.96869 464576.0 
+257.95212 120792.0 
+258.96021 600062.0 
+261.00433 486923.0 
+268.00449 56951.0 
+268.99277 70677.0 
+270.00082 107703.0 
+270.98462 439596.0 
+274.97897 367619.0 
+276.97476 4577284.0 
+280.02945 127558.0 
+282.0246 396042.0 
+284.96323 117220.0 
+288.01102 1894072.0 
+290.03122 319337.0 
+298.97946 85527.0 
+302.03137 2921622.0 
+303.0383 181158.0 
+316.00662 372285.0 
+318.00153 484008.0 
+320.04153 58056.0 
+338.00775 410316.0 
+345.99677 2618042.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5260
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H14N5O2BrCl2
+INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Chlorantraniliprole
+RETENTION_TIME=6.589343
+PRECURSOR_MZ=481.9785
+COLLISION_ENERGY=
+283.92297 5735542.0 
+450.93774 4907420.0 
+463.96796 71876.0 
+481.97949 1501231.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=9818
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H8N4Cl2
+INCHIKEY=UXADOQPNKNTIHB-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Clofentezine
+RETENTION_TIME=7.397017
+PRECURSOR_MZ=303.0207
+COLLISION_ENERGY=
+92.0498 44376.0 
+102.03414 382179.0 
+120.04463 495630.0 
+130.04021 2783936.0 
+138.01057 2494447.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5584
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H15N3
+INCHIKEY=HAORKNGNJCEJBX-UHFFFAOYSA-N
+INCHI=
+SMILES=Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=68
+COMPOUND_NAME=Cyprodinil
+RETENTION_TIME=6.669806
+PRECURSOR_MZ=226.1346
+COLLISION_ENERGY=
+89.03882 250501.0 
+91.05441 2917894.0 
+92.0498 1832571.0 
+92.06236 327913.0 
+93.0575 7935048.0 
+94.06544 551055.0 
+95.04928 1106686.0 
+104.04984 578815.0 
+105.04505 751939.0 
+106.06546 3348979.0 
+107.07314 366893.0 
+108.06842 996581.0 
+108.08108 5293585.0 
+109.0761 435067.0 
+110.06014 373109.0 
+115.0543 340655.0 
+116.0497 1136768.0 
+117.0574 936588.0 
+118.05279 3491518.0 
+118.06519 1243941.0 
+119.06059 3591314.0 
+123.09197 364628.0 
+124.07606 563904.0 
+130.06528 192669.0 
+131.06062 1377516.0 
+132.06825 1932161.0 
+133.07642 3211678.0 
+134.06033 753709.0 
+142.06525 584454.0 
+143.06068 1778669.0 
+143.07307 279220.0 
+144.05594 191195.0 
+144.08099 2104332.0 
+145.07616 882365.0 
+149.07127 251299.0 
+156.06825 169085.0 
+157.0762 329957.0 
+158.0838 181590.0 
+159.09198 963940.0 
+165.06998 303199.0 
+167.06058 287846.0 
+167.07332 1087973.0 
+168.06824 523675.0 
+168.08109 896186.0 
+169.07619 575896.0 
+170.0843 204211.0 
+171.09184 238779.0 
+181.07629 410526.0 
+182.08427 540213.0 
+182.09682 243307.0 
+183.07944 619682.0 
+183.09206 583441.0 
+184.08746 1461784.0 
+185.10789 904319.0 
+191.07323 180652.0 
+193.07642 1237200.0 
+194.08405 2240403.0 
+196.08698 270421.0 
+197.09528 430359.0 
+198.10313 664506.0 
+199.11044 212040.0 
+207.0918 1191559.0 
+208.10004 666594.0 
+209.10754 1644491.0 
+210.10275 4134248.0 
+211.11086 699261.0 
+224.1181 912227.0 
+226.13422 16374867.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=614
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C6H10N6
+INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI=
+SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Cyromazine_1
+RETENTION_TIME=0.7250975
+PRECURSOR_MZ=167.1043
+COLLISION_ENERGY=
+85.05116 569181.0 
+108.05576 364390.0 
+110.0462 49797.0 
+125.08251 178192.0 
+127.07288 24861.0 
+139.07271 33973.0 
+150.0777 7345.0 
+151.07292 35146.0 
+167.10403 54669.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=946
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C6H10N6
+INCHIKEY=LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI=
+SMILES=N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Cyromazine_2
+RETENTION_TIME=1.057777
+PRECURSOR_MZ=167.1043
+COLLISION_ENERGY=
+85.05095 323769.0 
+100.08693 5287.0 
+108.05576 223896.0 
+110.0462 30873.0 
+112.06189 4105.0 
+125.08213 95867.0 
+127.07288 11228.0 
+139.07271 22781.0 
+150.0777 3986.0 
+151.07292 16833.0 
+155.01868 3272.0 
+167.10403 33800.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7508
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H22N2O3
+INCHIKEY=WXUZAHCNPWONDH-UHFFFAOYSA-N
+INCHI=
+SMILES=CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=25
+COMPOUND_NAME=Dimoxystrobin
+RETENTION_TIME=7.042906
+PRECURSOR_MZ=327.1716
+COLLISION_ENERGY=
+89.03882 267042.0 
+91.05465 1177860.0 
+92.05786 587003.0 
+106.06546 63219.0 
+116.0497 4287725.0 
+117.0574 207058.0 
+118.06553 62777.0 
+121.06523 72575.0 
+121.08883 992075.0 
+122.09238 613096.0 
+134.06033 559976.0 
+135.08092 79495.0 
+148.07639 58182.0 
+148.11266 1671042.0 
+149.10986 53924.0 
+149.11572 1649040.0 
+178.0778 129475.0 
+180.08119 207313.0 
+193.10162 104706.0 
+194.09711 110382.0 
+195.10469 223024.0 
+221.09647 105352.0 
+222.09152 46935.0 
+222.10396 66419.0 
+223.09956 719508.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=11226
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H22N2O
+INCHIKEY=DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=14
+COMPOUND_NAME=Fenazaquin
+RETENTION_TIME=7.977267
+PRECURSOR_MZ=307.1813
+COLLISION_ENERGY=
+91.05441 199112.0 
+103.05439 73599.0 
+104.04984 64148.0 
+105.0702 917430.0 
+117.06997 181158.0 
+119.0857 712865.0 
+121.10135 76811.0 
+130.02905 143777.0 
+131.08598 2116571.0 
+133.10155 485868.0 
+145.10149 85536.0 
+146.10915 4833104.0 
+147.05551 4215618.0 
+161.13255 3701806.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5614
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H17NO2Cl2
+INCHIKEY=VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Fenhexamid
+RETENTION_TIME=6.679342
+PRECURSOR_MZ=302.0717
+COLLISION_ENERGY=
+95.01299 111399.0 
+97.10134 4001007.0 
+142.00574 470488.0 
+143.0134 1124724.0 
+177.98218 162637.0 
+302.0708 49250.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=10879
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C24H27N3O4
+INCHIKEY=YYJNOYZRYGDPNH-UHFFFAOYSA-N
+INCHI=
+SMILES=Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=90
+COMPOUND_NAME=Fenpyroximate
+RETENTION_TIME=7.825895
+PRECURSOR_MZ=422.2081
+COLLISION_ENERGY=
+91.04206 117996.0 
+91.05465 106024.0 
+92.0498 87696.0 
+93.05774 260654.0 
+94.04169 108699.0 
+95.04953 62385.0 
+95.06073 350683.0 
+96.06861 923552.0 
+104.04984 232471.0 
+106.06546 218843.0 
+107.02439 77423.0 
+107.04966 430579.0 
+109.04004 148437.0 
+110.0716 266167.0 
+111.05566 267693.0 
+112.06348 143921.0 
+113.07121 165810.0 
+117.05774 475621.0 
+118.06553 207059.0 
+121.0638 98676.0 
+121.07632 211577.0 
+122.07175 1015735.0 
+123.05569 588803.0 
+124.05084 136544.0 
+129.05762 234973.0 
+130.06567 646047.0 
+131.06102 64470.0 
+131.07352 162979.0 
+132.04504 124496.0 
+132.06866 204911.0 
+135.04469 1656891.0 
+136.05099 82782.0 
+137.05911 95506.0 
+138.06671 5569473.0 
+139.0507 103856.0 
+141.05769 86459.0 
+142.05298 63910.0 
+142.0657 196862.0 
+143.06068 233150.0 
+143.07355 214610.0 
+144.0448 925002.0 
+144.06847 64229.0 
+144.08099 258802.0 
+145.0527 116335.0 
+145.06537 86828.0 
+145.07661 796518.0 
+146.06033 143788.0 
+146.08401 227348.0 
+155.04976 327910.0 
+155.06065 279544.0 
+156.06877 75745.0 
+157.05295 67758.0 
+157.0614 631707.0 
+157.0762 440265.0 
+158.06033 63862.0 
+158.08434 1135306.0 
+159.06828 1092296.0 
+159.09198 191557.0 
+160.07613 68662.0 
+169.07677 248853.0 
+170.06049 475510.0 
+170.0843 65958.0 
+171.05582 124587.0 
+171.09184 186652.0 
+172.07626 63322.0 
+172.08717 90299.0 
+173.07166 613565.0 
+174.07939 186701.0 
+174.10281 124566.0 
+183.0555 60224.0 
+185.0714 282332.0 
+186.05576 83272.0 
+186.10275 837404.0 
+187.08711 307005.0 
+187.11115 179545.0 
+188.08208 68182.0 
+188.09454 56664.0 
+189.10245 172485.0 
+197.0715 161124.0 
+198.07919 265419.0 
+199.07426 148687.0 
+199.08707 368116.0 
+200.08215 638373.0 
+201.10309 239504.0 
+202.09793 790032.0 
+214.09836 4878472.0 
+215.10576 1548726.0 
+230.09335 285190.0 
+231.10078 772223.0 
+366.14682 271014.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1609
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H6N3OF3
+INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N
+INCHI=
+SMILES=N#CCN=C(c1cnccc1C(F)(F)F)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Flonicamid
+RETENTION_TIME=1.603478
+PRECURSOR_MZ=230.054
+COLLISION_ENERGY=
+98.04052 1513015.0 
+101.01998 130358.0 
+126.03515 270418.0 
+128.0309 1130827.0 
+129.03873 894240.0 
+134.04785 187862.0 
+135.03584 106359.0 
+136.04333 85854.0 
+140.03102 72212.0 
+144.02579 576288.0 
+146.02148 1739781.0 
+147.02966 723489.0 
+148.03722 5717933.0 
+153.04604 178370.0 
+155.04199 750642.0 
+156.02586 62411.0 
+164.03217 431199.0 
+174.01654 1374723.0 
+175.0481 152887.0 
+176.0318 1685318.0 
+183.0369 1014810.0 
+203.04269 761411.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7721
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C21H16N4O5ClF
+INCHIKEY=UFEODZBUAFNAEU-UHFFFAOYSA-N
+INCHI=
+SMILES=CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=85
+COMPOUND_NAME=Fluoxastrobin
+RETENTION_TIME=7.061409
+PRECURSOR_MZ=459.0882
+COLLISION_ENERGY=
+90.03426 262008.0 
+93.0339 81235.0 
+95.04953 126363.0 
+104.04984 132927.0 
+105.04505 96553.0 
+106.02911 119639.0 
+111.04436 132213.0 
+118.05279 109270.0 
+119.03689 143696.0 
+120.04464 501451.0 
+122.04026 150489.0 
+129.01041 330269.0 
+129.04503 292390.0 
+130.02905 326516.0 
+130.04021 649052.0 
+132.04463 118853.0 
+134.04034 93930.0 
+138.011 2207225.0 
+138.99483 184424.0 
+139.00627 992155.0 
+144.03229 102927.0 
+145.04005 956703.0 
+150.03526 1178492.0 
+151.00616 106379.0 
+154.04019 85122.0 
+157.04028 88434.0 
+159.036 96008.0 
+160.02722 141264.0 
+160.04352 103289.0 
+161.03488 323066.0 
+162.03548 140596.0 
+162.04268 203634.0 
+162.0554 114359.0 
+163.00633 194952.0 
+163.05046 168483.0 
+164.03441 768408.0 
+168.00159 464518.0 
+170.03549 190735.0 
+175.03069 390492.0 
+176.0387 156295.0 
+178.02998 1064297.0 
+179.00104 397625.0 
+183.99632 171687.0 
+188.03847 7591765.0 
+188.05785 92062.0 
+189.04591 91704.0 
+190.04181 129380.0 
+191.02574 180590.0 
+202.04166 121581.0 
+205.04123 347646.0 
+205.06093 241613.0 
+214.00674 231209.0 
+214.0412 97985.0 
+216.05721 78878.0 
+218.03612 98376.0 
+223.00748 102872.0 
+223.9912 115573.0 
+225.05933 90781.0 
+228.04449 112509.0 
+229.02827 136264.0 
+230.03622 724472.0 
+240.04454 142077.0 
+241.05283 128789.0 
+244.05261 88750.0 
+246.0312 274116.0 
+251.06181 83031.0 
+252.06947 77596.0 
+255.03178 103007.0 
+257.04721 91609.0 
+266.01273 226670.0 
+274.06223 117152.0 
+277.06509 115503.0 
+278.07285 221625.0 
+279.05734 137186.0 
+280.06467 243149.0 
+304.0531 127719.0 
+306.0679 3047910.0 
+313.04251 87383.0 
+315.03339 303129.0 
+318.06851 266951.0 
+331.0636 304000.0 
+340.02972 444209.0 
+342.04449 118004.0 
+367.03973 216560.0 
+383.03424 104628.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3979
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H16NO2F3
+INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Flutolanil
+RETENTION_TIME=6.193638
+PRECURSOR_MZ=324.1214
+COLLISION_ENERGY=
+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 
+214.06641 383897.0 
+222.05511 217155.0 
+242.05533 161728.0 
+242.06139 15929322.0 
+262.06796 878870.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3970
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H19NO4
+INCHIKEY=CIEXPHRYOLIQQD-ZDUSSCGKSA-N
+INCHI=
+SMILES=COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=1
+COMPOUND_NAME=Furalaxyl
+RETENTION_TIME=6.193638
+PRECURSOR_MZ=302.1392
+COLLISION_ENERGY=
+95.01299 22120298.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2732
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H14N2OCl2
+INCHIKEY=PZBPKYOVPCNPJY-AWEZNQCLSA-N
+INCHI=
+SMILES=C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=17
+COMPOUND_NAME=Imazalil
+RETENTION_TIME=3.913752
+PRECURSOR_MZ=297.0566
+COLLISION_ENERGY=
+102.04659 83349.0 
+109.0761 370634.0 
+122.99966 169161.0 
+129.07021 173674.0 
+137.01562 175055.0 
+138.02319 151710.0 
+141.0703 676682.0 
+149.01559 103927.0 
+150.02344 201572.0 
+158.97626 8128112.0 
+164.03893 173925.0 
+172.99223 1736974.0 
+175.03131 122074.0 
+176.0387 901695.0 
+186.97179 139839.0 
+200.98682 142186.0 
+255.00883 411510.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2109
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H10N5O2Cl
+INCHIKEY=YWTYJOPNNQFBPC-UHFFFAOYSA-N
+INCHI=
+SMILES=O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=36
+COMPOUND_NAME=Imidacloprid
+RETENTION_TIME=3.079668
+PRECURSOR_MZ=256.0602
+COLLISION_ENERGY=
+99.05553 45726.0 
+105.04505 49039.0 
+106.06546 54345.0 
+107.06065 64812.0 
+113.00283 42520.0 
+119.04804 44604.0 
+119.06059 69901.0 
+120.05593 48869.0 
+126.01085 269914.0 
+127.01869 53555.0 
+128.02625 263416.0 
+131.06062 65155.0 
+132.05562 39478.0 
+133.06364 158210.0 
+133.076 126641.0 
+134.07159 138270.0 
+141.02173 133666.0 
+146.05891 66316.0 
+146.0717 317182.0 
+147.06651 418911.0 
+148.08702 165957.0 
+158.07153 211685.0 
+159.06667 39062.0 
+159.07906 265140.0 
+166.01717 43422.0 
+167.03738 137027.0 
+173.08266 507123.0 
+174.09048 481291.0 
+175.09782 2784924.0 
+180.03256 49532.0 
+181.02791 160573.0 
+191.09306 100802.0 
+194.04849 73037.0 
+208.05171 91411.0 
+209.05724 1316587.0 
+209.05885 3531093.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7168
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C23H22NO4Cl
+INCHIKEY=KWLVWJPJKJMCSH-JOCHJYFZSA-N
+INCHI=
+SMILES=C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Mandipropamid
+RETENTION_TIME=6.964275
+PRECURSOR_MZ=412.1314
+COLLISION_ENERGY=
+204.10207 530532.0 
+328.11053 16472820.0 
+356.10495 7175862.0 
+412.04471 215694.0 
+412.13226 2828841.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7089
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H13N3
+INCHIKEY=CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI=
+SMILES=CC#Cc1nc(Nc2ccccc2)nc(c1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=102
+COMPOUND_NAME=Mepanipyrim
+RETENTION_TIME=6.936112
+PRECURSOR_MZ=224.1185
+COLLISION_ENERGY=
+89.03882 517274.0 
+90.03403 2492239.0 
+91.04182 279822.0 
+91.05441 689902.0 
+92.0498 1156467.0 
+93.0575 1581720.0 
+94.04169 907699.0 
+94.06544 4247548.0 
+95.04928 7648441.0 
+96.04461 836099.0 
+104.04984 9863130.0 
+105.04505 4799141.0 
+105.05748 280682.0 
+106.05285 481449.0 
+106.06546 21345988.0 
+107.06065 1636304.0 
+107.07314 792818.0 
+115.05464 3041902.0 
+116.0497 1214108.0 
+117.0574 623912.0 
+118.05279 352181.0 
+118.06553 2089902.0 
+119.06059 6016274.0 
+121.07632 4716914.0 
+122.06017 546355.0 
+124.07606 570495.0 
+128.04958 351035.0 
+128.06239 268794.0 
+129.04503 342815.0 
+129.05762 223642.0 
+129.07021 809903.0 
+130.04021 505143.0 
+130.05293 226615.0 
+130.06528 631733.0 
+131.06062 6745162.0 
+132.06825 1922003.0 
+139.05466 759207.0 
+139.08679 888214.0 
+140.0497 2660486.0 
+141.05769 432867.0 
+142.06525 4535240.0 
+143.06068 6551342.0 
+143.07307 827696.0 
+146.06033 239932.0 
+146.0717 582762.0 
+147.07945 1981982.0 
+149.07127 472905.0 
+152.06248 907036.0 
+153.06992 747588.0 
+154.06532 634466.0 
+155.06065 477098.0 
+156.06825 343240.0 
+156.08081 938982.0 
+157.0762 689823.0 
+157.08888 215289.0 
+158.08434 241364.0 
+159.09198 967686.0 
+160.07613 1334605.0 
+165.05745 274138.0 
+166.06538 1659086.0 
+167.06058 783829.0 
+167.07332 1978108.0 
+168.06824 5290008.0 
+168.08109 220063.0 
+169.06438 286507.0 
+169.07619 592750.0 
+170.0968 225887.0 
+178.06569 490619.0 
+179.06082 272597.0 
+179.07304 1573880.0 
+180.08119 4503916.0 
+181.07629 4276790.0 
+181.08871 558180.0 
+182.08427 8178091.0 
+182.09682 299282.0 
+183.07944 1118528.0 
+183.09206 3652070.0 
+184.08746 3084619.0 
+184.09952 366883.0 
+185.0714 378043.0 
+190.06572 671329.0 
+191.06046 256444.0 
+191.07323 287427.0 
+192.06876 5238670.0 
+193.07642 340761.0 
+194.0717 335171.0 
+194.08405 455850.0 
+195.09225 1664615.0 
+196.0995 1003846.0 
+197.09528 319437.0 
+197.10789 734438.0 
+205.07669 7605397.0 
+206.08452 12079029.0 
+207.0798 627312.0 
+207.0918 5892684.0 
+208.08714 6327165.0 
+208.09923 895713.0 
+209.09537 7619410.0 
+221.09558 532629.0 
+222.10307 5281894.0 
+223.11121 2054946.0 
+224.119 13923746.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1471
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C7H14N4O3
+INCHIKEY=YKBZOVFACRVRJN-ZCFIWIBFSA-N
+INCHI=
+SMILES=CN=C(NN(=O)=O)NCC1COCC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=13
+COMPOUND_NAME=Dinotefuran
+RETENTION_TIME=1.502809
+PRECURSOR_MZ=203.1141
+COLLISION_ENERGY=
+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 
+128.11842 69200.0 
+129.08989 1106553.0 
+129.12611 128089.0 
+157.12112 345152.0 
+173.11627 46987.0 
+203.11415 399504.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=8648
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C24H16N4O2F6
+INCHIKEY=MIFOMMKAVSCNKQ-UHFFFAOYSA-N
+INCHI=
+SMILES=N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=33
+COMPOUND_NAME=Metaflumizone
+RETENTION_TIME=7.19479
+PRECURSOR_MZ=507.1251
+COLLISION_ENERGY=
+89.03882 112603.0 
+92.0498 159120.0 
+93.0575 96261.0 
+110.06045 137716.0 
+116.0497 2188022.0 
+128.04958 82526.0 
+159.04192 72170.0 
+171.04201 111513.0 
+174.05289 67561.0 
+176.03242 127986.0 
+177.04025 145377.0 
+178.04784 4081576.0 
+190.065 44917.0 
+191.07323 105042.0 
+204.02695 55744.0 
+218.08452 1276107.0 
+219.09236 53088.0 
+220.05638 42611.0 
+221.05324 329863.0 
+233.05731 59799.0 
+238.06659 64784.0 
+240.06252 447032.0 
+245.07082 222043.0 
+247.06392 273902.0 
+247.06705 1414469.0 
+260.0687 348712.0 
+267.07318 2569566.0 
+273.06406 84541.0 
+273.07617 78440.0 
+286.07156 143270.0 
+287.07932 2154516.0 
+288.0871 575359.0 
+330.08609 207585.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3592
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H21NO4
+INCHIKEY=ZQEIXNIJLIKNTD-LBPRGKRZSA-N
+INCHI=
+SMILES=COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=24
+COMPOUND_NAME=Metalaxyl
+RETENTION_TIME=5.550616
+PRECURSOR_MZ=280.1547
+COLLISION_ENERGY=
+91.05441 81742.0 
+105.06991 446715.0 
+117.0574 85397.0 
+118.06519 181419.0 
+119.0857 203031.0 
+120.081 86040.0 
+121.08883 168662.0 
+130.06528 459915.0 
+131.0731 294735.0 
+132.08089 1629425.0 
+133.08878 1053467.0 
+134.09659 2186175.0 
+144.08099 390383.0 
+145.08881 2412390.0 
+146.09682 729220.0 
+147.10434 123350.0 
+148.11217 2255058.0 
+150.09151 223495.0 
+158.0966 105904.0 
+160.11201 8036024.0 
+162.12798 1800051.0 
+164.10716 139534.0 
+192.13879 614235.0 
+220.13348 136200.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4181
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H17N4Cl
+INCHIKEY=HZJKXKUJVSEEFU-HNNXBMFYSA-N
+INCHI=
+SMILES=CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=18
+COMPOUND_NAME=Myclobutanil
+RETENTION_TIME=6.259462
+PRECURSOR_MZ=289.1221
+COLLISION_ENERGY=
+89.03882 46919.0 
+98.99973 29039.0 
+115.05431 84807.0 
+116.06212 93918.0 
+125.01308 47666.0 
+125.01533 2894088.0 
+128.04958 45144.0 
+130.06528 66651.0 
+137.01562 42490.0 
+149.01559 47429.0 
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3029
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H18N2O4
+INCHIKEY=UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI=
+SMILES=COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Oxadixyl
+RETENTION_TIME=4.402048
+PRECURSOR_MZ=279.1344
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7968
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H16N3O2Cl3
+INCHIKEY=TVLSRXXIMLFWEO-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Prochloraz
+RETENTION_TIME=7.089308
+PRECURSOR_MZ=376.0388
+COLLISION_ENERGY=
+265.95453 2776909.0 
+308.00125 53942956.0 
+376.03964 3704219.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2214
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI=
+SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Prometon_1
+RETENTION_TIME=3.185351
+PRECURSOR_MZ=226.1667
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2376
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI=
+SMILES=COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Prometon_2
+RETENTION_TIME=3.288845
+PRECURSOR_MZ=226.1663
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1328
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H11N5O
+INCHIKEY=QHMTXANCGGJZRX-UHFFFAOYSA-N
+INCHI=
+SMILES=CC1=NN=C(N(C1)N=Cc1cccnc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=2
+COMPOUND_NAME=Pymetrozine
+RETENTION_TIME=1.373368
+PRECURSOR_MZ=218.1044
+COLLISION_ENERGY=
+96.04461 383408.0 
+105.04506 15166273.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3243
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H15NO2
+INCHIKEY=YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccccc1)C1=C(C)OCCC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Pyracarbolid
+RETENTION_TIME=4.72542
+PRECURSOR_MZ=218.1182
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3684
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H13N3
+INCHIKEY=ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI=
+SMILES=Cc1cc(C)nc(n1)Nc1ccccc1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=43
+COMPOUND_NAME=Pyrimethanil
+RETENTION_TIME=5.598423
+PRECURSOR_MZ=200.1186
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=10159
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H19NO3
+INCHIKEY=NHDHVHZZCFYRSB-INIZCTEOSA-N
+INCHI=
+SMILES=CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=21
+COMPOUND_NAME=Pyriproxyfen
+RETENTION_TIME=7.483148
+PRECURSOR_MZ=322.1441
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5448
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H19NO2
+INCHIKEY=BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=8
+COMPOUND_NAME=Mepronil
+RETENTION_TIME=6.63015
+PRECURSOR_MZ=270.1492
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3190
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H35NO2
+INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI=
+SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Spiroxamine_2
+RETENTION_TIME=4.628222
+PRECURSOR_MZ=298.2747
+COLLISION_ENERGY=
+100.11219 10585697.0 
+102.09142 415934.0 
+126.12786 286929.0 
+144.13857 10367585.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=8797
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H24N3OCl
+INCHIKEY=ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI=
+SMILES=CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=17
+COMPOUND_NAME=Tebufenpyrad
+RETENTION_TIME=7.223254
+PRECURSOR_MZ=334.1692
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2214
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Terbumeton_1
+RETENTION_TIME=3.185351
+PRECURSOR_MZ=226.1667
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2376
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Terbumeton_2
+RETENTION_TIME=3.288845
+PRECURSOR_MZ=226.1663
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4753
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H16N3O2Cl
+INCHIKEY=WURBVZBTWMNKQT-ZDUSSCGKSA-N
+INCHI=
+SMILES=O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=34
+COMPOUND_NAME=Triadimefon
+RETENTION_TIME=6.495691
+PRECURSOR_MZ=294.101
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=8085
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H19N2O4F3
+INCHIKEY=ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI=
+SMILES=CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=20
+COMPOUND_NAME=Trifloxystrobin
+RETENTION_TIME=7.117416
+PRECURSOR_MZ=409.1378
+COLLISION_ENERGY=
+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 
+146.06033 1786913.0 
+147.06844 435652.0 
+161.0475 625467.0 
+163.03706 449951.0 
+173.03255 3885334.0 
+186.05302 16153518.0 
+206.08214 362046.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7511
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H16Cl3NO2
+INCHIKEY=SOUGWDPPRBKJEX-AWEZNQCLSA-N
+INCHI=
+SMILES=CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Zoxamide
+RETENTION_TIME=7.042906
+PRECURSOR_MZ=336.0327
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=10658
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H8NOCl2F
+INCHIKEY=WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI=
+SMILES=Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=28
+COMPOUND_NAME=Quinoxyfen
+RETENTION_TIME=7.693292
+PRECURSOR_MZ=308.0046
+COLLISION_ENERGY=
+113.04024 951160.0 
+123.00003 519051.0 
+123.03591 2234640.0 
+133.05254 505534.0 
+150.01109 1173838.0 
+162.01112 4388227.0 
+168.02145 1536952.0 
+178.01723 957090.0 
+183.97221 586345.0 
+184.97952 1042789.0 
+196.98022 34758736.0 
+209.06372 991608.0 
+210.0717 743797.0 
+212.97452 543051.0 
+213.98238 16892596.0 
+217.02182 350576.0 
+219.02536 368183.0 
+225.03487 908834.0 
+237.05934 2476225.0 
+238.06659 390133.0 
+244.03317 3467599.0 
+245.04095 5069296.0 
+253.02917 653474.0 
+254.03786 417640.0 
+272.02798 14312807.0 
+280.00934 1380984.0 
+287.99789 1053238.0 
+308.00415 16622164.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=10564
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C23H22O6
+INCHIKEY=JUVIOZPCNVVQFO-NDXORKPFSA-N
+INCHI=
+SMILES=COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=118
+COMPOUND_NAME=Rotenone
+RETENTION_TIME=7.674882
+PRECURSOR_MZ=395.1498
+COLLISION_ENERGY=
+91.05441 20240.0 
+94.04169 8976.0 
+95.04953 15733.0 
+96.05724 5644.0 
+103.05439 9409.0 
+105.04505 12948.0 
+105.0702 18947.0 
+107.04936 14407.0 
+108.05726 28276.0 
+109.0651 27746.0 
+115.05464 7748.0 
+118.04178 6690.0 
+119.04944 11358.0 
+119.0857 16350.0 
+121.06523 31422.0 
+122.03665 11422.0 
+123.04434 5563.0 
+124.05232 66924.0 
+125.05998 10770.0 
+128.06239 12472.0 
+129.07021 21798.0 
+131.04935 9618.0 
+132.05725 6374.0 
+133.02864 9569.0 
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+135.04427 48791.0 
+135.08092 12734.0 
+136.05228 31669.0 
+137.05997 22461.0 
+139.07579 190263.0 
+141.07028 6275.0 
+142.07797 14608.0 
+143.08594 13615.0 
+144.05733 5067.0 
+145.0649 8486.0 
+147.04451 61525.0 
+147.08089 94625.0 
+148.0522 39063.0 
+149.02341 19610.0 
+149.06003 21143.0 
+150.06783 16274.0 
+151.03905 10391.0 
+151.07541 203001.0 
+152.04688 7942.0 
+152.06248 13044.0 
+153.05467 9160.0 
+155.0705 50109.0 
+155.08604 5247.0 
+157.06509 11481.0 
+157.10156 7250.0 
+159.0446 58047.0 
+160.05222 12860.0 
+161.02338 80194.0 
+161.0601 108267.0 
+161.09631 10911.0 
+162.0676 99660.0 
+163.03929 24087.0 
+163.07561 12092.0 
+164.04738 8000.0 
+165.05518 11042.0 
+165.06599 31937.0 
+165.09103 67666.0 
+167.03391 16070.0 
+167.07042 68033.0 
+167.08607 14650.0 
+169.06497 20549.0 
+170.07298 47466.0 
+171.0444 8000.0 
+171.08104 35499.0 
+173.06004 17137.0 
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+175.03938 17059.0 
+175.07544 21766.0 
+176.04684 21189.0 
+177.05479 232262.0 
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+178.0625 25475.0 
+179.07047 162479.0 
+181.04948 12121.0 
+183.08076 4979.0 
+185.05991 48654.0 
+185.09641 26209.0 
+187.03905 10827.0 
+188.04747 5292.0 
+189.05499 13091.0 
+189.09126 53174.0 
+191.07039 460509.0 
+192.07661 134602.0 
+192.07805 420800.0 
+193.04977 5384.0 
+193.0865 52606.0 
+195.08057 343831.0 
+197.05963 10859.0 
+198.06796 244073.0 
+199.07576 11375.0 
+201.09085 5454.0 
+203.07065 271508.0 
+205.0499 11121.0 
+211.07547 11767.0 
+213.05545 8031.0 
+213.09134 496635.0 
+219.06538 18652.0 
+220.07301 15899.0 
+223.07542 20667.0 
+226.06303 9493.0 
+229.08595 8069.0 
+241.08595 34858.0 
+309.07611 9652.0 
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+321.11215 19786.0 
+331.09756 10399.0 
+333.11328 6140.0 
+334.08463 6723.0 
+335.12769 6532.0 
+337.1073 11225.0 
+347.091 7782.0 
+349.10764 9303.0 
+377.13797 5836.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2214
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI=
+SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Secbumeton_1
+RETENTION_TIME=3.185351
+PRECURSOR_MZ=226.1667
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2376
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5O
+INCHIKEY=ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI=
+SMILES=CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Secbumeton_2
+RETENTION_TIME=3.288845
+PRECURSOR_MZ=226.1663
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3100
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H35NO2
+INCHIKEY=PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI=
+SMILES=CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Spiroxamine_1
+RETENTION_TIME=4.508498
+PRECURSOR_MZ=298.2746
+COLLISION_ENERGY=
+100.11219 3396827.0 
+102.09142 137060.0 
+126.12786 85740.0 
+144.13857 3215019.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6504
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H6N2OS2
+INCHIKEY=UELITFHSCLAHKR-UHFFFAOYSA-N
+INCHI=
+SMILES=CSC(=O)c1cccc2c1snn2
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=19
+COMPOUND_NAME=Acibenzolar-S-methyl
+RETENTION_TIME=7.209623
+PRECURSOR_MZ=210.9997
+COLLISION_ENERGY=
+90.96726 85952.0 
+91.05441 657143.0 
+95.04928 118440.0 
+96.00319 401311.0 
+104.02592 176500.0 
+105.04505 89136.0 
+106.99528 418903.0 
+108.00302 780675.0 
+109.0107 470651.0 
+111.02646 108320.0 
+121.01091 958564.0 
+122.01855 285730.0 
+134.99037 663158.0 
+135.99904 120240.0 
+136.00926 5947453.0 
+139.97499 2000969.0 
+152.98305 216362.0 
+167.97003 464522.0 
+210.99977 327401.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3267
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H24N4O3S
+INCHIKEY=DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=55
+COMPOUND_NAME=Bupirimate
+RETENTION_TIME=6.076324
+PRECURSOR_MZ=317.1649
+COLLISION_ENERGY=
+86.07153 235598.0 
+93.07003 108137.0 
+95.06072 255743.0 
+95.08585 244503.0 
+96.04461 1438629.0 
+96.08099 127976.0 
+97.03999 368735.0 
+98.06032 1406789.0 
+107.07314 137145.0 
+108.01175 7604676.0 
+109.0761 227922.0 
+110.06014 169356.0 
+110.0716 162792.0 
+110.09671 354193.0 
+120.081 147452.0 
+122.07138 411681.0 
+122.09673 123475.0 
+123.05569 195728.0 
+123.09197 115035.0 
+124.06344 181991.0 
+136.0872 149699.0 
+137.05867 120788.0 
+137.09485 160672.0 
+138.06628 1098460.0 
+138.09154 233604.0 
+138.10286 398553.0 
+139.07446 1057776.0 
+139.12334 148466.0 
+140.10709 5071826.0 
+148.08701 244501.0 
+150.10286 2737236.0 
+151.07442 131788.0 
+151.11079 210989.0 
+151.12326 149447.0 
+152.08211 600122.0 
+164.08234 442472.0 
+165.08989 1444691.0 
+165.10242 2298446.0 
+166.09755 10809536.0 
+167.10577 1006139.0 
+179.12965 335810.0 
+180.11362 538952.0 
+180.14995 435438.0 
+182.12912 1149384.0 
+191.11787 124435.0 
+192.14951 246681.0 
+193.13402 1395706.0 
+194.12903 1925937.0 
+208.14435 1874942.0 
+209.17653 127377.0 
+210.15997 6891096.0 
+224.17574 413548.0 
+237.20732 1204267.0 
+262.08615 349666.0 
+272.10626 143082.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=5627
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H23N3OS
+INCHIKEY=PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Buprofezin
+RETENTION_TIME=7.028851
+PRECURSOR_MZ=306.1638
+COLLISION_ENERGY=
+86.06017 3955916.0 
+95.04928 722739.0 
+102.03746 765607.0 
+102.99629 1020337.0 
+106.06516 49438552.0 
+145.04333 786651.0 
+208.05412 1036458.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2650
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H13NO2S
+INCHIKEY=GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI=
+SMILES=OC(=Nc1ccccc1)C1=C(C)OCCS1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=21
+COMPOUND_NAME=Carboxin
+RETENTION_TIME=5.514598
+PRECURSOR_MZ=236.0745
+COLLISION_ENERGY=
+86.99005 83162.0 
+89.00569 35962.0 
+92.0498 113299.0 
+93.0575 2928372.0 
+94.06519 52720.0 
+95.04928 67153.0 
+99.02643 59993.0 
+104.04956 151593.0 
+105.04476 45581.0 
+115.02152 31967.0 
+120.04463 57401.0 
+124.02155 960327.0 
+128.04956 63924.0 
+132.04463 580531.0 
+138.03711 35055.0 
+143.01614 2499380.0 
+146.06033 163428.0 
+148.02174 69210.0 
+162.03714 126130.0 
+165.02444 140508.0 
+166.03207 97516.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4128
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H26NO3ClS
+INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI=
+SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=93
+COMPOUND_NAME=Clethodim_1
+RETENTION_TIME=6.687163
+PRECURSOR_MZ=360.1401
+COLLISION_ENERGY=
+89.0422 26517.0 
+91.05441 49957.0 
+92.04956 6055.0 
+93.0575 11783.0 
+93.07003 33788.0 
+94.06519 21009.0 
+95.04928 65958.0 
+95.0856 11343.0 
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+114.0916 11353.0 
+115.0543 6778.0 
+117.05739 8001.0 
+117.06997 20495.0 
+118.06519 20951.0 
+119.04944 18911.0 
+119.06059 9053.0 
+119.0857 23128.0 
+120.04463 7579.0 
+120.081 8457.0 
+121.06487 56724.0 
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+124.07605 20748.0 
+127.02138 23658.0 
+128.06201 5671.0 
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+134.06033 147188.0 
+134.09659 13221.0 
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+136.03949 70010.0 
+136.07568 371565.0 
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+138.05496 9422.0 
+138.09154 20890.0 
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+145.0649 6292.0 
+146.06033 26112.0 
+146.09634 7672.0 
+147.04402 77322.0 
+147.08089 12959.0 
+148.0759 20412.0 
+149.04733 5916.0 
+149.06003 102646.0 
+150.05499 6525.0 
+150.09151 15556.0 
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+162.0914 19731.0 
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+164.07106 350022.0 
+164.10716 16374.0 
+166.08664 512799.0 
+166.12283 13211.0 
+167.09418 26398.0 
+173.50754 5344.0 
+178.08673 16500.0 
+178.12309 12987.0 
+180.08443 5978.0 
+180.10194 6844.0 
+190.1227 6425.0 
+192.10233 16067.0 
+206.11787 6696.0 
+212.11047 16431.0 
+240.10542 8682.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7016
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H26NO3ClS
+INCHIKEY=SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI=
+SMILES=CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=68
+COMPOUND_NAME=Clethodim_2
+RETENTION_TIME=7.277172
+PRECURSOR_MZ=360.1401
+COLLISION_ENERGY=
+89.0422 98238.0 
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+93.05774 38046.0 
+93.07027 136004.0 
+94.06543 101832.0 
+95.04953 227900.0 
+95.08585 40869.0 
+96.04461 221541.0 
+98.06032 529705.0 
+103.05467 131256.0 
+105.07019 127685.0 
+106.06545 53082.0 
+107.04936 136788.0 
+107.08593 34588.0 
+108.0446 65341.0 
+108.08108 867554.0 
+109.0651 107578.0 
+110.06044 125419.0 
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+111.06822 33474.0 
+114.0916 70953.0 
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+118.06553 57896.0 
+119.04944 77592.0 
+119.0857 101869.0 
+120.081 44118.0 
+121.06523 314215.0 
+122.06016 283363.0 
+122.09673 58647.0 
+124.07605 110151.0 
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+134.06033 82368.0 
+134.09659 80374.0 
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+137.05997 112159.0 
+138.05539 37327.0 
+138.09154 107538.0 
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+166.08664 3133889.0 
+166.12283 98337.0 
+167.09418 133413.0 
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+179.09425 38320.0 
+180.10194 39682.0 
+190.1227 42958.0 
+192.10233 115116.0 
+206.11787 45529.0 
+208.13387 37258.0 
+212.11047 103531.0 
+240.10542 87328.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1358
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C6H8N5O2ClS
+INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(NN(=O)=O)NCc1cnc(s1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Clothianidin
+RETENTION_TIME=2.767634
+PRECURSOR_MZ=250.0162
+COLLISION_ENERGY=
+113.01702 68898.0 
+131.96729 1556136.0 
+146.97801 24619.0 
+168.04659 701063.0 
+169.05435 2394222.0 
+172.98125 33776.0 
+174.9729 46060.0 
+203.01552 30320.0 
+204.02304 121736.0 
+206.01546 199604.0 
+220.01871 34828.0 
+250.01668 782407.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4651
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H13N4O2ClS
+INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI=
+SMILES=N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=14
+COMPOUND_NAME=Cyazofamid
+RETENTION_TIME=6.824718
+PRECURSOR_MZ=325.0526
+COLLISION_ENERGY=
+108.01175 7160721.0 
+216.03249 215458.0 
+217.0407 634975.0 
+218.0482 106134.0 
+225.11369 156877.0 
+226.12143 91884.0 
+233.06017 429313.0 
+251.07034 448093.0 
+251.10664 310661.0 
+261.09036 1553497.0 
+279.10236 522333.0 
+325.052 1817226.0 
+325.14325 121241.0 
+325.23611 85648.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2873
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H9N4OCl2F3S
+INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI=
+SMILES=N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=11
+COMPOUND_NAME=Ethiprole
+RETENTION_TIME=5.828761
+PRECURSOR_MZ=396.991
+COLLISION_ENERGY=
+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 
+288.96835 478467.0 
+315.97946 548987.0 
+323.93817 233169.0 
+350.94952 1933706.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3176
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H18O5S
+INCHIKEY=IRCMYGHHKLLGHV-GFCCVEGCSA-N
+INCHI=
+SMILES=CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Ethofumesate
+RETENTION_TIME=6.01901
+PRECURSOR_MZ=287.0957
+COLLISION_ENERGY=
+121.06523 2086509.0 
+149.09618 158152.0 
+161.0601 278315.0 
+162.0676 51729.0 
+163.07561 321436.0 
+179.07047 102226.0 
+241.05281 803837.0 
+259.06424 3450423.0 
+277.07498 105295.0 
+287.09497 1000737.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4022
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H17N3OS
+INCHIKEY=LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI=
+SMILES=CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=23
+COMPOUND_NAME=Fenamidone
+RETENTION_TIME=6.626915
+PRECURSOR_MZ=312.1172
+COLLISION_ENERGY=
+92.0498 32114948.0 
+103.05439 9639649.0 
+104.04984 654872.0 
+118.05279 339058.0 
+120.081 4707760.0 
+124.07605 564026.0 
+133.06364 333596.0 
+133.07642 2035568.0 
+134.07159 10042268.0 
+150.02492 4123380.0 
+158.07153 1565433.0 
+161.07108 557286.0 
+165.04834 2679578.0 
+170.09679 350930.0 
+194.09637 1767185.0 
+195.09152 465030.0 
+206.08372 504328.0 
+207.06779 429040.0 
+211.12321 535099.0 
+219.09235 850480.0 
+221.0947 1138537.0 
+236.11884 5452674.0 
+237.04855 688489.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3428
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H4N4OCl2F6S
+INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI=
+SMILES=N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=44
+COMPOUND_NAME=Fipronil
+RETENTION_TIME=6.367518
+PRECURSOR_MZ=436.9474
+COLLISION_ENERGY=
+85.96982 4313.0 
+113.00444 3712.0 
+113.98832 5133.0 
+139.99144 7362.0 
+212.94781 4882.0 
+221.00912 225249.0 
+227.95949 26131.0 
+228.96689 57334.0 
+229.97443 5477.0 
+238.95135 20431.0 
+239.95872 31698.0 
+240.95441 5173.0 
+246.00426 38514.0 
+246.98785 4361.0 
+249.00337 20177.0 
+252.98164 49955.0 
+253.96179 34002.0 
+254.96948 369569.0 
+255.97771 5120.0 
+256.92007 8581.0 
+257.96988 6310.0 
+258.00436 15884.0 
+262.96518 141114.0 
+263.94986 4319.0 
+264.95398 10810.0 
+265.00839 13074.0 
+266.97012 5374.0 
+270.00439 13928.0 
+270.92358 71148.0 
+277.9621 52537.0 
+280.97632 110429.0 
+281.98138 13157.0 
+284.00772 9139.0 
+285.01489 32296.0 
+287.96118 3855.0 
+289.97687 181252.0 
+305.97165 38958.0 
+314.97189 30271.0 
+315.97946 17897.0 
+319.98468 18911.0 
+332.98279 23894.0 
+341.94772 7327.0 
+350.94775 6206.0 
+367.95102 6446.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3663
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H13N3O2F4S
+INCHIKEY=IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI=
+SMILES=Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Flufenacet
+RETENTION_TIME=6.476889
+PRECURSOR_MZ=364.0744
+COLLISION_ENERGY=
+124.05603 201655.0 
+152.0509 5487354.0 
+152.08713 528888.0 
+194.09782 19271964.0 
+364.07422 2107439.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=7986
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H21N2O2ClS
+INCHIKEY=XGWIJUOSCAQSSV-XHDPSFHLSA-N
+INCHI=
+SMILES=CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=18
+COMPOUND_NAME=Hexythiazox
+RETENTION_TIME=7.46046
+PRECURSOR_MZ=353.1096
+COLLISION_ENERGY=
+115.0543 1419536.0 
+116.06212 1728574.0 
+117.05739 141175.0 
+125.01533 77703.0 
+132.08089 464129.0 
+133.06488 142255.0 
+133.08878 1059309.0 
+140.04968 116606.0 
+141.05769 118308.0 
+143.06068 285902.0 
+151.03107 3098662.0 
+153.03435 252766.0 
+159.06828 444319.0 
+168.05769 6763262.0 
+176.02615 779438.0 
+194.03688 1165217.0 
+210.01369 101590.0 
+228.02509 203533.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=6090
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H14N2O2S
+INCHIKEY=XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI=
+SMILES=O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Mefenacet
+RETENTION_TIME=7.143147
+PRECURSOR_MZ=299.0857
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1880
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H13NO7S
+INCHIKEY=KPUREKXXPHOJQT-UHFFFAOYSA-N
+INCHI=
+SMILES=O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=21
+COMPOUND_NAME=Mesotrione
+RETENTION_TIME=4.438974
+PRECURSOR_MZ=340.0492
+COLLISION_ENERGY=
+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 
+214.06305 78325.0 
+216.00862 81842.0 
+227.99644 875193.0 
+260.02258 25724.0 
+275.03772 37760.0 
+293.04776 19676.0 
+294.05606 18376.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2365
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H21N5OS
+INCHIKEY=DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI=
+SMILES=COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Methoprotryne
+RETENTION_TIME=4.953537
+PRECURSOR_MZ=272.1545
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1932
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H14N4OS
+INCHIKEY=FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI=
+SMILES=CSc1nnc(c(=O)n1N)C(C)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=62
+COMPOUND_NAME=Metribuzin
+RETENTION_TIME=4.458099
+PRECURSOR_MZ=215.0965
+COLLISION_ENERGY=
+85.08886 22454.0 
+87.00137 169483.0 
+88.00926 84542.0 
+89.01718 426359.0 
+95.06072 92527.0 
+96.04461 50118.0 
+97.06514 96987.0 
+98.05901 20223.0 
+99.09205 39234.0 
+104.02791 100681.0 
+108.06841 101836.0 
+109.07641 56085.0 
+110.06014 53533.0 
+110.08431 26239.0 
+114.03733 55997.0 
+114.99636 118244.0 
+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 
+129.03598 19818.0 
+130.03105 252134.0 
+131.0276 22354.0 
+131.03888 1631897.0 
+139.03265 27241.0 
+139.09824 52072.0 
+140.04034 101100.0 
+141.03566 33429.0 
+141.04825 19469.0 
+143.06389 91872.0 
+144.03552 36694.0 
+145.05458 227341.0 
+147.91982 56049.0 
+147.93188 52360.0 
+147.93575 42677.0 
+147.94106 55028.0 
+153.07755 94895.0 
+154.04378 27710.0 
+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 
+186.08231 47791.0 
+187.10153 1851092.0 
+215.09644 112225.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2407
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5S
+INCHIKEY=AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI=
+SMILES=CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Prometryne
+RETENTION_TIME=4.990861
+PRECURSOR_MZ=242.1439
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=8415
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H25N2OClS
+INCHIKEY=DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI=
+SMILES=O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Pyridaben
+RETENTION_TIME=7.556859
+PRECURSOR_MZ=365.1459
+COLLISION_ENERGY=
+147.11726 1746679.0 
+309.0834 39061400.0 
+365.14478 6893662.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1608
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H15N5S
+INCHIKEY=MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN=c1nc(SC)[nH]c(=NCC)[nH]1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Simetryn
+RETENTION_TIME=3.75983
+PRECURSOR_MZ=214.1124
+COLLISION_ENERGY=
+91.03273 299056.0 
+96.05597 10435853.0 
+102.03746 159989.0 
+113.0825 349517.0 
+116.0279 6039216.0 
+124.08718 4340512.0 
+138.07761 424357.0 
+144.05917 2698291.0 
+158.04967 123923.0 
+166.10905 576911.0 
+186.08095 411980.0 
+214.11266 506708.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2110
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H10N4O3Cl2F2S
+INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=48
+COMPOUND_NAME=Sulfentrazone
+RETENTION_TIME=4.825635
+PRECURSOR_MZ=386.99
+COLLISION_ENERGY=
+92.03084 36986.0 
+109.9793 24541.0 
+111.99506 13105.0 
+127.99009 18850.0 
+136.99023 73690.0 
+139.00583 127950.0 
+145.95616 142592.0 
+146.00066 61013.0 
+146.96414 17631.0 
+149.04001 58665.0 
+155.00107 516575.0 
+157.95639 179021.0 
+163.96677 638082.0 
+172.96719 294246.0 
+173.50693 15383.0 
+173.95125 25670.0 
+173.97466 222766.0 
+175.96661 26415.0 
+178.01723 464585.0 
+180.03255 13838.0 
+182.01176 108423.0 
+186.98276 774653.0 
+190.97755 43534.0 
+198.94617 336099.0 
+200.96233 30494.0 
+212.00275 22753.0 
+213.9933 128858.0 
+218.9523 26640.0 
+221.02235 12118.0 
+222.03113 12834.0 
+223.03876 132014.0 
+226.96516 14865.0 
+232.00861 308335.0 
+245.96388 122236.0 
+246.97118 31675.0 
+256.99966 41655.0 
+258.00772 138182.0 
+271.01935 68960.0 
+272.02798 110904.0 
+273.035 1123625.0 
+274.04276 16257.0 
+279.98544 298347.0 
+286.99054 64325.0 
+287.99789 19349.0 
+289.03033 15241.0 
+306.99692 72556.0 
+308.00412 68794.0 
+336.99271 19232.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2407
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H19N5S
+INCHIKEY=IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI=
+SMILES=CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Terbutryn
+RETENTION_TIME=4.990861
+PRECURSOR_MZ=242.1439
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1232
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H7N3S
+INCHIKEY=WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI=
+SMILES=c1scc(n1)c1nc2c([nH]1)cccc2
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=7
+COMPOUND_NAME=Thiabendazole
+RETENTION_TIME=2.44406
+PRECURSOR_MZ=202.0437
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1685
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C10H9N4ClS
+INCHIKEY=HOKKPVIRMVDYPB-UHFFFAOYSA-N
+INCHI=
+SMILES=N#CN=C1SCCN1Cc1ccc(nc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Thiacloprid
+RETENTION_TIME=4.159843
+PRECURSOR_MZ=253.0315
+COLLISION_ENERGY=
+90.03403 1177314.0 
+91.04182 256154.0 
+98.99973 1052050.0 
+108.0446 146293.0 
+126.01085 11655971.0 
+144.02113 633179.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1108
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C8H10N5O3ClS
+INCHIKEY=NWWZPOKUUAIXIW-UHFFFAOYSA-N
+INCHI=
+SMILES=CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Thiamethoxam
+RETENTION_TIME=2.35524
+PRECURSOR_MZ=292.0273
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2638
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H7N3S
+INCHIKEY=DQJCHOQLCLEDLL-UHFFFAOYSA-N
+INCHI=
+SMILES=Cc1cccc2c1n1cnnc1s2
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Tricyclazole
+RETENTION_TIME=5.514598
+PRECURSOR_MZ=190.0439
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2801
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H12N2OCl2
+INCHIKEY=NHOWDZOIZKMVAI-KRWDZBQOSA-N
+INCHI=
+SMILES=Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=60
+COMPOUND_NAME=Fenarimol
+RETENTION_TIME=6.876775
+PRECURSOR_MZ=331.0412
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3202
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H17N4Cl
+INCHIKEY=RQDJADAKIFFEKQ-IBGZPJMESA-N
+INCHI=
+SMILES=N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=9
+COMPOUND_NAME=Fenbuconazole
+RETENTION_TIME=7.045859
+PRECURSOR_MZ=337.1223
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3422
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H8N5OCl2F
+INCHIKEY=IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Fluquinconazole
+RETENTION_TIME=7.093534
+PRECURSOR_MZ=376.0173
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1408
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H13N3OF2
+INCHIKEY=JWUCHKBSVLQQCO-INIZCTEOSA-N
+INCHI=
+SMILES=Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=11
+COMPOUND_NAME=Flutriafol
+RETENTION_TIME=5.240544
+PRECURSOR_MZ=302.1111
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1202
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H8N2O
+INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI=
+SMILES=c1coc(c1)c1nc2c([nH]1)cccc2
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Fuberidazole
+RETENTION_TIME=2.456748
+PRECURSOR_MZ=185.0715
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1619
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H18N3OCl
+INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Cyproconazole_1
+RETENTION_TIME=6.138374
+PRECURSOR_MZ=292.122
+COLLISION_ENERGY=
+89.03882 111896.0 
+125.01532 6537308.0 
+138.99483 329090.0 
+139.00581 166501.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1786
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H18N3OCl
+INCHIKEY=UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=4
+COMPOUND_NAME=Cyproconazole_2
+RETENTION_TIME=6.36811
+PRECURSOR_MZ=292.1225
+COLLISION_ENERGY=
+89.03882 144933.0 
+125.01532 8553550.0 
+138.99483 403028.0 
+139.00581 198856.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2657
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H19N3OCl2
+INCHIKEY=URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=11
+COMPOUND_NAME=Diclobutrazol
+RETENTION_TIME=6.830443
+PRECURSOR_MZ=328.0983
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4342
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H17N3O3Cl2
+INCHIKEY=BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI=
+SMILES=CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=13
+COMPOUND_NAME=Difenoconazole
+RETENTION_TIME=7.351549
+PRECURSOR_MZ=406.0727
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3119
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H17N3OCl2
+INCHIKEY=FBOUIAKEJMZPQG-CQSZACIVSA-N
+INCHI=
+SMILES=Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=52
+COMPOUND_NAME=Diniconazole
+RETENTION_TIME=6.999194
+PRECURSOR_MZ=326.0832
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3124
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H13N3OClF
+INCHIKEY=ZMYFCFLJBGAQRS-IAGOWNOFSA-N
+INCHI=
+SMILES=Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=12
+COMPOUND_NAME=Epoxiconazole
+RETENTION_TIME=6.999194
+PRECURSOR_MZ=330.0806
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2581
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H15N3O2Cl2
+INCHIKEY=DWRKFAJEBUWTQM-UHFFFAOYSA-N
+INCHI=
+SMILES=CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=10
+COMPOUND_NAME=Etaconazole
+RETENTION_TIME=6.802904
+PRECURSOR_MZ=328.0626
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1043
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H19N3O
+INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCCc1c(O)nc(=NCC)[nH]c1C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=32
+COMPOUND_NAME=Ethirimol
+RETENTION_TIME=2.246086
+PRECURSOR_MZ=210.1608
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2543
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C14H17N3OCl2
+INCHIKEY=STMIIPIFODONDC-AWEZNQCLSA-N
+INCHI=
+SMILES=CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=16
+COMPOUND_NAME=Hexaconazole
+RETENTION_TIME=6.793731
+PRECURSOR_MZ=314.0833
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3476
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C18H24N3OCl
+INCHIKEY=QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI=
+SMILES=CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=18
+COMPOUND_NAME=Ipconazole
+RETENTION_TIME=7.112235
+PRECURSOR_MZ=334.1694
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3161
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H22N3OCl
+INCHIKEY=XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI=
+SMILES=OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=13
+COMPOUND_NAME=Metconazole
+RETENTION_TIME=7.017605
+PRECURSOR_MZ=320.1538
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1883
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H12N2OClF
+INCHIKEY=SAPGTCDSBGMXCD-KRWDZBQOSA-N
+INCHI=
+SMILES=Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=59
+COMPOUND_NAME=Nuarimol
+RETENTION_TIME=6.452959
+PRECURSOR_MZ=315.0705
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1764
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H20N3OCl
+INCHIKEY=RMOGWMIKYWRTKW-UONOGXRCSA-N
+INCHI=
+SMILES=OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=22
+COMPOUND_NAME=Paclobutrazol
+RETENTION_TIME=6.358851
+PRECURSOR_MZ=294.1362
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2459
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H15N3Cl2
+INCHIKEY=WKBPZYKAUNRMKP-JTQLQIEISA-N
+INCHI=
+SMILES=CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Penconazole
+RETENTION_TIME=6.747501
+PRECURSOR_MZ=284.0724
+COLLISION_ENERGY=
+102.04659 746383.0 
+122.99965 1405085.0 
+137.01562 2859486.0 
+158.97626 62049868.0 
+172.99223 3885430.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3131
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H17N3O2Cl2
+INCHIKEY=STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Propiconazole
+RETENTION_TIME=6.999194
+PRECURSOR_MZ=342.0777
+COLLISION_ENERGY=
+122.99965 303053.0 
+158.97626 24240670.0 
+172.9556 1323126.0 
+186.97108 391981.0 
+190.96622 431621.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2993
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H22N3OCl
+INCHIKEY=PXMNMQRDXWABCY-INIZCTEOSA-N
+INCHI=
+SMILES=Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Tebuconazole
+RETENTION_TIME=6.933391
+PRECURSOR_MZ=308.1532
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1845
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C13H11N3OCl2F4
+INCHIKEY=LQDARGUHUSPFNL-QMMMGPOBSA-N
+INCHI=
+SMILES=Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=6
+COMPOUND_NAME=Tetraconazole
+RETENTION_TIME=6.434036
+PRECURSOR_MZ=372.0302
+COLLISION_ENERGY=
+115.05463 210733.0 
+149.01559 493803.0 
+150.02344 1143618.0 
+158.97679 15780315.0 
+176.96693 301907.0 
+184.99236 249943.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2640
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C15H15N3OClF3
+INCHIKEY=HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=2
+COMPOUND_NAME=Triflumizole
+RETENTION_TIME=6.821252
+PRECURSOR_MZ=346.094
+COLLISION_ENERGY=
+278.05542 29552484.0 
+346.09351 955540.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2549
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C17H20N3OCl
+INCHIKEY=PPDBOQMNKNNODG-QGZVFWFLSA-N
+INCHI=
+SMILES=OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=59
+COMPOUND_NAME=Triticonazole
+RETENTION_TIME=6.793731
+PRECURSOR_MZ=318.1369
+COLLISION_ENERGY=
+89.03882 57349.0 
+91.05464 43853.0 
+95.04953 68354.0 
+95.08585 78735.0 
+105.04505 52373.0 
+105.07019 44975.0 
+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 
+156.09389 497246.0 
+160.97346 52002.0 
+161.97681 59631.0 
+162.0233 93274.0 
+162.97058 1449389.0 
+163.0309 743940.0 
+165.04663 51233.0 
+165.06996 567265.0 
+166.07343 191274.0 
+167.0768 126513.0 
+167.08606 45824.0 
+174.97041 93433.0 
+175.0313 553302.0 
+176.03931 76155.0 
+177.04655 73758.0 
+178.96568 128779.0 
+181.10179 157033.0 
+185.07611 76498.0 
+188.98663 142622.0 
+189.04662 686868.0 
+189.05568 66741.0 
+190.04179 48399.0 
+191.06258 581232.0 
+196.12456 74697.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3229
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C43H69NO10
+INCHIKEY=KWVYSEWJJXXTEZ-GDMNSMANSA-N
+INCHI=
+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
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=21
+COMPOUND_NAME=Spinetoram L
+RETENTION_TIME=6.970665
+PRECURSOR_MZ=760.5021
+COLLISION_ENERGY=
+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 
+115.0755 369305.0 
+124.11241 164399.0 
+125.05997 306356.0 
+127.07556 185334.0 
+142.12299 6861919.0 
+157.08623 113064.0 
+160.13321 150610.0 
+169.10155 133452.0 
+173.50752 93996.0 
+183.11732 117521.0 
+211.11166 121662.0 
+213.09132 89441.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3373
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C49H75NO13
+INCHIKEY=GCKZANITAMOIAR-XWVCPFKXSA-N
+INCHI=
+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
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=11
+COMPOUND_NAME=Emamectin benzoate
+RETENTION_TIME=6.999389
+PRECURSOR_MZ=886.5328
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1283
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C20H33NO
+INCHIKEY=RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI=
+SMILES=CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=14
+COMPOUND_NAME=Fenpropimorph
+RETENTION_TIME=4.613603
+PRECURSOR_MZ=304.2642
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=4501
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C21H24O4Cl2
+INCHIKEY=DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI=
+SMILES=CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Spirodiclofen
+RETENTION_TIME=7.279784
+PRECURSOR_MZ=411.1127
+COLLISION_ENERGY=
+313.03357 548684.0 
+313.03952 12618725.0 
+411.11246 2380661.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2899
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C41H65NO10
+INCHIKEY=SRJQTHAZUNRMPR-SFGMUSMWSA-N
+INCHI=
+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
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=24
+COMPOUND_NAME=Spinosad
+RETENTION_TIME=6.884336
+PRECURSOR_MZ=732.4695
+COLLISION_ENERGY=
+85.06505 290872.0 
+95.08585 281431.0 
+97.06514 4107321.0 
+98.09655 11811636.0 
+99.04415 1980639.0 
+99.08067 1702591.0 
+101.05976 1777858.0 
+113.05991 355791.0 
+115.0755 428942.0 
+124.11241 549097.0 
+125.05997 1372437.0 
+129.09106 504378.0 
+142.12299 24420248.0 
+145.08598 799808.0 
+155.08551 1085827.0 
+157.08623 650576.0 
+160.13321 457492.0 
+169.10155 538427.0 
+173.50937 310025.0 
+183.08075 246373.0 
+197.09599 753984.0 
+199.07574 416158.0 
+201.0916 354498.0 
+225.09103 339682.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1978
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C21H27NO5
+INCHIKEY=CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI=
+SMILES=CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=25
+COMPOUND_NAME=Spirotetramat
+RETENTION_TIME=6.637813
+PRECURSOR_MZ=374.1972
+COLLISION_ENERGY=
+117.07031 3145654.0 
+119.08569 1788706.0 
+131.08598 559926.0 
+143.08594 1443391.0 
+145.06535 755443.0 
+145.10147 3741174.0 
+147.08087 660014.0 
+155.08603 1939864.0 
+157.10155 488130.0 
+160.11253 518572.0 
+169.10155 615151.0 
+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 
+225.12729 615992.0 
+244.13345 5845476.0 
+253.12317 483222.0 
+270.14972 5260680.0 
+302.17508 467268.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2785
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C42H69NO10
+INCHIKEY=GOENIMGKWNZVDA-RWGFPKGXSA-N
+INCHI=
+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
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=19
+COMPOUND_NAME=Spinetoram J
+RETENTION_TIME=6.875065
+PRECURSOR_MZ=748.4996
+COLLISION_ENERGY=
+87.04429 367892.0 
+95.04928 288081.0 
+97.06488 2777411.0 
+98.09655 8992013.0 
+99.04415 801171.0 
+99.08067 1598443.0 
+111.04435 203657.0 
+115.0755 975367.0 
+124.11241 446241.0 
+125.05997 894301.0 
+127.07556 507677.0 
+142.12299 18851726.0 
+157.08623 430463.0 
+157.10155 1058798.0 
+160.13321 524113.0 
+171.11707 230127.0 
+199.11194 246050.0 
+203.10715 581698.0 
+217.12222 236328.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1646
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C25H24N4F6
+INCHIKEY=IQVNEKKDSLOHHK-UHFFFAOYSA-N
+INCHI=
+SMILES=CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=48
+COMPOUND_NAME=Hydramethylnon
+RETENTION_TIME=6.67979
+PRECURSOR_MZ=495.1986
+COLLISION_ENERGY=
+86.09703 592073.0 
+97.07668 1102254.0 
+102.04713 162761.0 
+109.07671 152336.0 
+111.09241 210434.0 
+112.08799 1438576.0 
+112.1001 1334338.0 
+113.10799 1043525.0 
+126.10352 2018271.0 
+127.11132 687935.0 
+128.1188 2868988.0 
+151.03604 3123530.0 
+153.11414 318101.0 
+159.04243 1900688.0 
+163.12367 266550.0 
+169.04726 264978.0 
+171.04259 9972201.0 
+178.04718 949330.0 
+183.04219 978938.0 
+196.0376 218268.0 
+198.05374 693364.0 
+209.05803 231723.0 
+213.06461 1076938.0 
+214.04874 274804.0 
+218.05339 138241.0 
+223.04858 173264.0 
+225.06474 1428863.0 
+238.05968 4320120.0 
+239.08025 155000.0 
+247.08057 319312.0 
+253.14586 318558.0 
+255.08643 272181.0 
+267.08603 1563035.0 
+270.13541 250539.0 
+281.12677 392614.0 
+295.14307 440522.0 
+298.08517 500719.0 
+298.15424 170519.0 
+299.09323 317366.0 
+307.14276 192450.0 
+323.14941 13337730.0 
+328.07541 186287.0 
+334.15344 701456.0 
+348.08228 404641.0 
+353.0658 262110.0 
+366.07346 193709.0 
+368.08932 5815862.0 
+495.20059 2433116.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=742
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H16N2O2
+INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Aminocarb_1
+RETENTION_TIME=0.8035756
+PRECURSOR_MZ=209.129
+COLLISION_ENERGY=
+120.05733 176701.0 
+122.06016 1917070.0 
+136.07611 928093.0 
+137.08363 8823033.0 
+152.10725 186336.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1198
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H16N2O2
+INCHIKEY=IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Aminocarb_2
+RETENTION_TIME=1.13997
+PRECURSOR_MZ=209.129
+COLLISION_ENERGY=
+120.05733 247123.0 
+122.06016 2666029.0 
+136.07611 1253139.0 
+137.08363 12201258.0 
+152.10725 242082.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=687
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H20N2O2
+INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCOC(=NCCCN(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=2
+COMPOUND_NAME=Propamocarb_1
+RETENTION_TIME=0.7535679
+PRECURSOR_MZ=189.1603
+COLLISION_ENERGY=
+86.0966 201548.0 
+102.05516 5038638.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1108
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C9H20N2O2
+INCHIKEY=WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI=
+SMILES=CCCOC(=NCCCN(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=2
+COMPOUND_NAME=Propamocarb_2
+RETENTION_TIME=1.081971
+PRECURSOR_MZ=189.1603
+COLLISION_ENERGY=
+86.0966 107829.0 
+102.05516 2507023.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=711
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15N3O2
+INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=13
+COMPOUND_NAME=Formetanate_1
+RETENTION_TIME=0.7730471
+PRECURSOR_MZ=222.1239
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1161
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C11H15N3O2
+INCHIKEY=MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=15
+COMPOUND_NAME=Formetanate_2
+RETENTION_TIME=1.13043
+PRECURSOR_MZ=222.1239
+COLLISION_ENERGY=
+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 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=1328
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C12H18N2O2
+INCHIKEY=YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI=
+SMILES=CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Mexacarbate
+RETENTION_TIME=1.682191
+PRECURSOR_MZ=223.1443
+COLLISION_ENERGY=
+134.07283 2632951.0 
+136.07611 26036728.0 
+150.092 1572118.0 
+151.09932 54847764.0 
+166.12282 1541928.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=3999
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C19H21N2OCl
+INCHIKEY=OGYFATSSENRIKG-UHFFFAOYSA-N
+INCHI=
+SMILES=Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=5
+COMPOUND_NAME=Monceren
+RETENTION_TIME=7.14553
+PRECURSOR_MZ=329.1426
+COLLISION_ENERGY=
+89.03881 550831.0 
+94.06543 635265.0 
+106.06545 446416.0 
+125.01307 512150.0 
+125.01532 37442116.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2271
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H16N2O4
+INCHIKEY=WZJZMXBKUWKXTQ-UHFFFAOYSA-N
+INCHI=
+SMILES=CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=3
+COMPOUND_NAME=Desmedipham
+RETENTION_TIME=6.430396
+PRECURSOR_MZ=301.1192
+COLLISION_ENERGY=
+136.03947 1773399.0 
+154.04993 1002798.0 
+182.08162 6480130.0 
+END IONS
+
+BEGIN IONS
+SCANNUMBER=2458
+PRECURSORTYPE=[M+H]+
+IONMODE=Positive
+SPECTRUMTYPE=Centroid
+FORMULA=C16H16N2O4
+INCHIKEY=IDOWTHOLJBTAFI-UHFFFAOYSA-N
+INCHI=
+SMILES=COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
+AUTHORS=Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT=LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE=LC-ESI-Orbitrap
+IONIZATION=ESI+
+LICENSE=CC BY-NC
+COMMENT=
+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'}
+NUM_PEAKS=2
+COMPOUND_NAME=Phenmedipham
+RETENTION_TIME=6.570995
+PRECURSOR_MZ=301.1185
+COLLISION_ENERGY=
+136.03947 2596929.0 
+168.06587 7038054.0 
+END IONS
+
diff -r 000000000000 -r f0ad1b8685fd test-data/convert/msp_out.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/convert/msp_out.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,6548 @@
+SCANNUMBER: 1161
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI: 
+SMILES: COP(=O)(N=C(O)C)SC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Acephate
+RETENTION_TIME: 1.232997
+PRECURSOR_MZ: 184.0194
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2257
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H11NO2
+INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1cccc2)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Carbaryl
+RETENTION_TIME: 5.259445
+PRECURSOR_MZ: 202.0863
+COLLISION_ENERGY: 
+NUM PEAKS: 1
+145.06491   1326147.0
+
+SCANNUMBER: 1516
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dicrotophos
+RETENTION_TIME: 2.025499
+PRECURSOR_MZ: 238.0844
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+112.074     102027.0
+112.07591   9070987.0
+127.01563   3230337.0
+193.02605   7897744.0
+238.08437   2973124.0
+
+SCANNUMBER: 1865
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=S)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dimethoate
+RETENTION_TIME: 2.866696
+PRECURSOR_MZ: 230.0072
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3852
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22NO4Cl
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dimethomorph
+RETENTION_TIME: 7.060486
+PRECURSOR_MZ: 388.1316
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1009
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C2H8NO2PS
+INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
+INCHI: 
+SMILES: COP(=O)(SC)N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Methamidophos
+RETENTION_TIME: 1.153307
+PRECURSOR_MZ: 142.0089
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+98.00042    37721.0
+109.98272   71172.0
+112.01607   2867923.0
+127.99321   75837.0
+
+SCANNUMBER: 1924
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H13O6P
+INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mevinphos
+RETENTION_TIME: 2.876307
+PRECURSOR_MZ: 225.0525
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+99.04416    295529.0
+127.01563   1960973.0
+193.02605   1150190.0
+225.05209   101872.0
+
+SCANNUMBER: 1246
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO4PS
+INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=O)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Omethoate
+RETENTION_TIME: 1.33423
+PRECURSOR_MZ: 214.0303
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+104.01654   86844.0
+124.98233   194375.0
+127.01563   4696021.0
+128.97701   47970.0
+142.99275   4310988.0
+
+SCANNUMBER: 5447
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H20O6P2S3
+INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Temephos
+RETENTION_TIME: 7.736881
+PRECURSOR_MZ: 466.9978
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1625
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H8O4Cl3P
+INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
+INCHI: 
+SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Trichlorfon
+RETENTION_TIME: 2.242985
+PRECURSOR_MZ: 256.9308
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+93.01007    104589.0
+97.00512    72293.0
+112.99994   32292.0
+127.01563   3150219.0
+
+SCANNUMBER: 2002
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H18NO4PS2
+INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
+INCHI: 
+SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Vamidothion
+RETENTION_TIME: 2.914602
+PRECURSOR_MZ: 288.0491
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+118.03215   464396.0
+146.06366   10321336.0
+288.04907   1456244.0
+
+SCANNUMBER: 1209
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Aldicarb sulfone
+RETENTION_TIME: 1.483623
+PRECURSOR_MZ: 223.075
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4766
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H30N2O5S
+INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Benfuracarb
+RETENTION_TIME: 7.163228
+PRECURSOR_MZ: 411.1956
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1209
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
+INCHI: 
+SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Butoxycarboxim
+RETENTION_TIME: 1.483623
+PRECURSOR_MZ: 223.075
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4928
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26N2O5S
+INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Furathiocarb
+RETENTION_TIME: 7.19165
+PRECURSOR_MZ: 383.1642
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3333
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N3OS
+INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Methabenzthiazuron
+RETENTION_TIME: 6.711947
+PRECURSOR_MZ: 222.0702
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1984
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16N4OS
+INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Tebuthiuron
+RETENTION_TIME: 4.241355
+PRECURSOR_MZ: 229.1121
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2185
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H8N4OS
+INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1cnns1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Thidiazuron
+RETENTION_TIME: 4.909884
+PRECURSOR_MZ: 221.0497
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2307
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCSCc1ccccc1OC(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ethiofencarb
+RETENTION_TIME: 5.074083
+PRECURSOR_MZ: 226.09
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2724
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Methiocarb
+RETENTION_TIME: 6.352629
+PRECURSOR_MZ: 226.0899
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+121.06488   799606.0
+122.07284   96691.0
+169.06853   4882474.0
+226.08951   145633.0
+
+SCANNUMBER: 1753
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO3
+INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Carbofuran
+RETENTION_TIME: 4.14677
+PRECURSOR_MZ: 222.1128
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4866
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N2O2Cl
+INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Chloroxuron
+RETENTION_TIME: 6.824893
+PRECURSOR_MZ: 291.09
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2586
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13N2OCl
+INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Chlortoluron
+RETENTION_TIME: 5.193264
+PRECURSOR_MZ: 213.0795
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2273
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H22N2O
+INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=NC1CCCCCCC1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cycluron
+RETENTION_TIME: 5.00998
+PRECURSOR_MZ: 199.1809
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+89.07108    1303776.0
+111.11694   18709.0
+147.92079   14411.0
+147.93768   15209.0
+
+SCANNUMBER: 3582
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H21NO4
+INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Diethofencarb
+RETENTION_TIME: 6.124817
+PRECURSOR_MZ: 268.1547
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 5619
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9N2O2ClF2
+INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Diflubenzuron
+RETENTION_TIME: 6.959446
+PRECURSOR_MZ: 311.0396
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+141.01498   340685.0
+158.04167   9035608.0
+311.03952   2283440.0
+
+SCANNUMBER: 3192
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2OCl2
+INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Diuron
+RETENTION_TIME: 5.711479
+PRECURSOR_MZ: 233.0248
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1320
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C1OCCO1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dioxacarb
+RETENTION_TIME: 2.808769
+PRECURSOR_MZ: 224.092
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1667
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Bendiocarb
+RETENTION_TIME: 4.036841
+PRECURSOR_MZ: 224.092
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+109.02843   576717.0
+167.07042   2075283.0
+224.092     50305.0
+224.12801   22894.0
+
+SCANNUMBER: 2735
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
+INCHI: 
+SMILES: CCC(c1ccccc1OC(=NC)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenobucarb
+RETENTION_TIME: 5.279047
+PRECURSOR_MZ: 208.1339
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+95.04929    2304002.0
+151.1118    339052.0
+152.07103   1283617.0
+208.13309   261671.0
+208.15242   67196.0
+
+SCANNUMBER: 7794
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H11N2O3ClF6
+INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Flufenoxuron
+RETENTION_TIME: 7.258582
+PRECURSOR_MZ: 489.044
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1879
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N2OF3
+INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fluometuron
+RETENTION_TIME: 4.295248
+PRECURSOR_MZ: 233.0903
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3521
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10N3OCl
+INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Forchlorfenuron
+RETENTION_TIME: 6.068144
+PRECURSOR_MZ: 248.0593
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1109
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO4
+INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: 3-Hydroxycarbofuran
+RETENTION_TIME: 2.534817
+PRECURSOR_MZ: 238.1075
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 7519
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O7ClF3
+INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI: 
+SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Indoxacarb
+RETENTION_TIME: 7.23968
+PRECURSOR_MZ: 528.0795
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3798
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Iprovalicarb
+RETENTION_TIME: 6.291288
+PRECURSOR_MZ: 321.218
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2221
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O
+INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Isoproturon
+RETENTION_TIME: 4.953308
+PRECURSOR_MZ: 207.1494
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3991
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2O2Cl2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Linuron
+RETENTION_TIME: 6.428301
+PRECURSOR_MZ: 249.0202
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2948
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Br
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Metobromuron
+RETENTION_TIME: 5.555997
+PRECURSOR_MZ: 259.0081
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2345
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Cl
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Monolinuron
+RETENTION_TIME: 5.086284
+PRECURSOR_MZ: 215.0587
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 6056
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenoxycarb
+RETENTION_TIME: 7.007411
+PRECURSOR_MZ: 302.1392
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+88.03963    3398675.0
+116.07085   7870537.0
+256.09756   3714539.0
+302.13986   4154405.0
+
+SCANNUMBER: 1173
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H12N2O
+INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenuron
+RETENTION_TIME: 2.603287
+PRECURSOR_MZ: 165.1026
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2001
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Isoprocarb
+RETENTION_TIME: 4.552796
+PRECURSOR_MZ: 194.1181
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+95.04929    1741248.0
+137.09615   1255669.0
+152.07103   658146.0
+194.11743   393850.0
+
+SCANNUMBER: 8910
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18N3O4Cl
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pyraclostrobin
+RETENTION_TIME: 7.421628
+PRECURSOR_MZ: 388.107
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3358
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20N2O
+INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Siduron_1
+RETENTION_TIME: 5.922128
+PRECURSOR_MZ: 233.1652
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3451
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20N2O
+INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Siduron_2
+RETENTION_TIME: 6.048454
+PRECURSOR_MZ: 233.1654
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 6489
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16NOClS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Thiobencarb
+RETENTION_TIME: 7.094566
+PRECURSOR_MZ: 258.0717
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+89.03883    1114558.0
+98.99973    585236.0
+125.01533   28327212.0
+
+SCANNUMBER: 5946
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H10N2O3ClF3
+INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Triflumuron
+RETENTION_TIME: 6.978649
+PRECURSOR_MZ: 359.0412
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3629
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(OC(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Propham
+RETENTION_TIME: 6.134321
+PRECURSOR_MZ: 180.1022
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1562
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Propoxur
+RETENTION_TIME: 3.894733
+PRECURSOR_MZ: 210.1129
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4942
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2OCl2
+INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Neburon
+RETENTION_TIME: 6.834164
+PRECURSOR_MZ: 275.0721
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1410
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pirimicarb
+RETENTION_TIME: 2.886323
+PRECURSOR_MZ: 239.1508
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3089
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Promecarb
+RETENTION_TIME: 5.65392
+PRECURSOR_MZ: 208.1339
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+109.0651    1911986.0
+151.1118    3833728.0
+208.13309   173991.0
+
+SCANNUMBER: 2984
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H17N5S
+INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ametryn
+RETENTION_TIME: 4.38309
+PRECURSOR_MZ: 228.1282
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 7002
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O5
+INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Azoxystrobin
+RETENTION_TIME: 6.9269
+PRECURSOR_MZ: 404.1249
+COLLISION_ENERGY: 
+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
+210.04311   1974682.0
+210.0668    342264.0
+211.05078   355209.0
+216.06657   1168439.0
+246.07988   182890.0
+272.0834    1282380.0
+273.06769   795436.0
+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
+344.10461   2718360.0
+372.10004   167044.0
+
+SCANNUMBER: 7850
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Benalaxyl
+RETENTION_TIME: 7.079875
+PRECURSOR_MZ: 326.1756
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 6328
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12N2OCl2
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Boscalid
+RETENTION_TIME: 6.811709
+PRECURSOR_MZ: 343.0408
+COLLISION_ENERGY: 
+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
+216.08105   60699.0
+227.07349   93814.0
+228.08148   96430.0
+229.08876   93365.0
+230.03716   77307.0
+238.04195   58994.0
+242.08464   181011.0
+243.09259   680474.0
+244.09969   317520.0
+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
+
+SCANNUMBER: 2756
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2O3
+INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
+INCHI: 
+SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Carbetamide
+RETENTION_TIME: 3.923062
+PRECURSOR_MZ: 237.1238
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 6914
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H14N3O3Cl2F3
+INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
+INCHI: 
+SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Carfentrazone ethyl
+RETENTION_TIME: 6.898515
+PRECURSOR_MZ: 412.045
+COLLISION_ENERGY: 
+NUM PEAKS: 75
+87.03558    102938.0
+92.03108    108928.0
+140.99028   93612.0
+168.00159   290200.0
+168.98535   256214.0
+169.00954   280404.0
+169.99326   139258.0
+176.0387    59605.0
+176.96758   2472383.0
+183.0123    267100.0
+183.99632   81664.0
+186.01216   91455.0
+194.98845   136592.0
+195.99637   326492.0
+197.00471   52605.0
+201.9623    154634.0
+203.97847   447264.0
+204.96245   1832179.0
+206.02895   92544.0
+207.03662   171674.0
+209.02803   384802.0
+209.99982   113563.0
+211.00719   472507.0
+212.01517   66934.0
+213.00288   312895.0
+214.01096   51013.0
+215.02534   55407.0
+220.9915    95557.0
+221.97609   58129.0
+222.00006   181469.0
+223.00748   74723.0
+223.9912    1241221.0
+226.03568   99992.0
+227.98999   56867.0
+228.9734    154659.0
+228.99759   849754.0
+229.9576    291454.0
+230.96507   364210.0
+231.97353   309882.0
+232.98094   634253.0
+233.00957   190835.0
+233.99303   64478.0
+236.01566   50291.0
+239.00291   79639.0
+240.99757   4112806.0
+242.00581   1279056.0
+246.98367   100821.0
+248.98016   83634.0
+248.9865    48588.0
+249.9944    112801.0
+251.02658   84213.0
+252.03403   720952.0
+256.96869   464576.0
+257.95212   120792.0
+258.96021   600062.0
+261.00433   486923.0
+268.00449   56951.0
+268.99277   70677.0
+270.00082   107703.0
+270.98462   439596.0
+274.97897   367619.0
+276.97476   4577284.0
+280.02945   127558.0
+282.0246    396042.0
+284.96323   117220.0
+288.01102   1894072.0
+290.03122   319337.0
+298.97946   85527.0
+302.03137   2921622.0
+303.0383    181158.0
+316.00662   372285.0
+318.00153   484008.0
+320.04153   58056.0
+338.00775   410316.0
+345.99677   2618042.0
+
+SCANNUMBER: 5260
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14N5O2BrCl2
+INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Chlorantraniliprole
+RETENTION_TIME: 6.589343
+PRECURSOR_MZ: 481.9785
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+283.92297   5735542.0
+450.93774   4907420.0
+463.96796   71876.0
+481.97949   1501231.0
+
+SCANNUMBER: 9818
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8N4Cl2
+INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Clofentezine
+RETENTION_TIME: 7.397017
+PRECURSOR_MZ: 303.0207
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+92.0498     44376.0
+102.03414   382179.0
+120.04463   495630.0
+130.04021   2783936.0
+138.01057   2494447.0
+
+SCANNUMBER: 5584
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3
+INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyprodinil
+RETENTION_TIME: 6.669806
+PRECURSOR_MZ: 226.1346
+COLLISION_ENERGY: 
+NUM PEAKS: 68
+89.03882    250501.0
+91.05441    2917894.0
+92.0498     1832571.0
+92.06236    327913.0
+93.0575     7935048.0
+94.06544    551055.0
+95.04928    1106686.0
+104.04984   578815.0
+105.04505   751939.0
+106.06546   3348979.0
+107.07314   366893.0
+108.06842   996581.0
+108.08108   5293585.0
+109.0761    435067.0
+110.06014   373109.0
+115.0543    340655.0
+116.0497    1136768.0
+117.0574    936588.0
+118.05279   3491518.0
+118.06519   1243941.0
+119.06059   3591314.0
+123.09197   364628.0
+124.07606   563904.0
+130.06528   192669.0
+131.06062   1377516.0
+132.06825   1932161.0
+133.07642   3211678.0
+134.06033   753709.0
+142.06525   584454.0
+143.06068   1778669.0
+143.07307   279220.0
+144.05594   191195.0
+144.08099   2104332.0
+145.07616   882365.0
+149.07127   251299.0
+156.06825   169085.0
+157.0762    329957.0
+158.0838    181590.0
+159.09198   963940.0
+165.06998   303199.0
+167.06058   287846.0
+167.07332   1087973.0
+168.06824   523675.0
+168.08109   896186.0
+169.07619   575896.0
+170.0843    204211.0
+171.09184   238779.0
+181.07629   410526.0
+182.08427   540213.0
+182.09682   243307.0
+183.07944   619682.0
+183.09206   583441.0
+184.08746   1461784.0
+185.10789   904319.0
+191.07323   180652.0
+193.07642   1237200.0
+194.08405   2240403.0
+196.08698   270421.0
+197.09528   430359.0
+198.10313   664506.0
+199.11044   212040.0
+207.0918    1191559.0
+208.10004   666594.0
+209.10754   1644491.0
+210.10275   4134248.0
+211.11086   699261.0
+224.1181    912227.0
+226.13422   16374867.0
+
+SCANNUMBER: 614
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyromazine_1
+RETENTION_TIME: 0.7250975
+PRECURSOR_MZ: 167.1043
+COLLISION_ENERGY: 
+NUM PEAKS: 9
+85.05116    569181.0
+108.05576   364390.0
+110.0462    49797.0
+125.08251   178192.0
+127.07288   24861.0
+139.07271   33973.0
+150.0777    7345.0
+151.07292   35146.0
+167.10403   54669.0
+
+SCANNUMBER: 946
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyromazine_2
+RETENTION_TIME: 1.057777
+PRECURSOR_MZ: 167.1043
+COLLISION_ENERGY: 
+NUM PEAKS: 12
+85.05095    323769.0
+100.08693   5287.0
+108.05576   223896.0
+110.0462    30873.0
+112.06189   4105.0
+125.08213   95867.0
+127.07288   11228.0
+139.07271   22781.0
+150.0777    3986.0
+151.07292   16833.0
+155.01868   3272.0
+167.10403   33800.0
+
+SCANNUMBER: 7508
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H22N2O3
+INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dimoxystrobin
+RETENTION_TIME: 7.042906
+PRECURSOR_MZ: 327.1716
+COLLISION_ENERGY: 
+NUM PEAKS: 25
+89.03882    267042.0
+91.05465    1177860.0
+92.05786    587003.0
+106.06546   63219.0
+116.0497    4287725.0
+117.0574    207058.0
+118.06553   62777.0
+121.06523   72575.0
+121.08883   992075.0
+122.09238   613096.0
+134.06033   559976.0
+135.08092   79495.0
+148.07639   58182.0
+148.11266   1671042.0
+149.10986   53924.0
+149.11572   1649040.0
+178.0778    129475.0
+180.08119   207313.0
+193.10162   104706.0
+194.09711   110382.0
+195.10469   223024.0
+221.09647   105352.0
+222.09152   46935.0
+222.10396   66419.0
+223.09956   719508.0
+
+SCANNUMBER: 11226
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H22N2O
+INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenazaquin
+RETENTION_TIME: 7.977267
+PRECURSOR_MZ: 307.1813
+COLLISION_ENERGY: 
+NUM PEAKS: 14
+91.05441    199112.0
+103.05439   73599.0
+104.04984   64148.0
+105.0702    917430.0
+117.06997   181158.0
+119.0857    712865.0
+121.10135   76811.0
+130.02905   143777.0
+131.08598   2116571.0
+133.10155   485868.0
+145.10149   85536.0
+146.10915   4833104.0
+147.05551   4215618.0
+161.13255   3701806.0
+
+SCANNUMBER: 5614
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17NO2Cl2
+INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenhexamid
+RETENTION_TIME: 6.679342
+PRECURSOR_MZ: 302.0717
+COLLISION_ENERGY: 
+NUM PEAKS: 6
+95.01299    111399.0
+97.10134    4001007.0
+142.00574   470488.0
+143.0134    1124724.0
+177.98218   162637.0
+302.0708    49250.0
+
+SCANNUMBER: 10879
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H27N3O4
+INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenpyroximate
+RETENTION_TIME: 7.825895
+PRECURSOR_MZ: 422.2081
+COLLISION_ENERGY: 
+NUM PEAKS: 90
+91.04206    117996.0
+91.05465    106024.0
+92.0498     87696.0
+93.05774    260654.0
+94.04169    108699.0
+95.04953    62385.0
+95.06073    350683.0
+96.06861    923552.0
+104.04984   232471.0
+106.06546   218843.0
+107.02439   77423.0
+107.04966   430579.0
+109.04004   148437.0
+110.0716    266167.0
+111.05566   267693.0
+112.06348   143921.0
+113.07121   165810.0
+117.05774   475621.0
+118.06553   207059.0
+121.0638    98676.0
+121.07632   211577.0
+122.07175   1015735.0
+123.05569   588803.0
+124.05084   136544.0
+129.05762   234973.0
+130.06567   646047.0
+131.06102   64470.0
+131.07352   162979.0
+132.04504   124496.0
+132.06866   204911.0
+135.04469   1656891.0
+136.05099   82782.0
+137.05911   95506.0
+138.06671   5569473.0
+139.0507    103856.0
+141.05769   86459.0
+142.05298   63910.0
+142.0657    196862.0
+143.06068   233150.0
+143.07355   214610.0
+144.0448    925002.0
+144.06847   64229.0
+144.08099   258802.0
+145.0527    116335.0
+145.06537   86828.0
+145.07661   796518.0
+146.06033   143788.0
+146.08401   227348.0
+155.04976   327910.0
+155.06065   279544.0
+156.06877   75745.0
+157.05295   67758.0
+157.0614    631707.0
+157.0762    440265.0
+158.06033   63862.0
+158.08434   1135306.0
+159.06828   1092296.0
+159.09198   191557.0
+160.07613   68662.0
+169.07677   248853.0
+170.06049   475510.0
+170.0843    65958.0
+171.05582   124587.0
+171.09184   186652.0
+172.07626   63322.0
+172.08717   90299.0
+173.07166   613565.0
+174.07939   186701.0
+174.10281   124566.0
+183.0555    60224.0
+185.0714    282332.0
+186.05576   83272.0
+186.10275   837404.0
+187.08711   307005.0
+187.11115   179545.0
+188.08208   68182.0
+188.09454   56664.0
+189.10245   172485.0
+197.0715    161124.0
+198.07919   265419.0
+199.07426   148687.0
+199.08707   368116.0
+200.08215   638373.0
+201.10309   239504.0
+202.09793   790032.0
+214.09836   4878472.0
+215.10576   1548726.0
+230.09335   285190.0
+231.10078   772223.0
+366.14682   271014.0
+
+SCANNUMBER: 1609
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6N3OF3
+INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Flonicamid
+RETENTION_TIME: 1.603478
+PRECURSOR_MZ: 230.054
+COLLISION_ENERGY: 
+NUM PEAKS: 22
+98.04052    1513015.0
+101.01998   130358.0
+126.03515   270418.0
+128.0309    1130827.0
+129.03873   894240.0
+134.04785   187862.0
+135.03584   106359.0
+136.04333   85854.0
+140.03102   72212.0
+144.02579   576288.0
+146.02148   1739781.0
+147.02966   723489.0
+148.03722   5717933.0
+153.04604   178370.0
+155.04199   750642.0
+156.02586   62411.0
+164.03217   431199.0
+174.01654   1374723.0
+175.0481    152887.0
+176.0318    1685318.0
+183.0369    1014810.0
+203.04269   761411.0
+
+SCANNUMBER: 7721
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H16N4O5ClF
+INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fluoxastrobin
+RETENTION_TIME: 7.061409
+PRECURSOR_MZ: 459.0882
+COLLISION_ENERGY: 
+NUM PEAKS: 85
+90.03426    262008.0
+93.0339     81235.0
+95.04953    126363.0
+104.04984   132927.0
+105.04505   96553.0
+106.02911   119639.0
+111.04436   132213.0
+118.05279   109270.0
+119.03689   143696.0
+120.04464   501451.0
+122.04026   150489.0
+129.01041   330269.0
+129.04503   292390.0
+130.02905   326516.0
+130.04021   649052.0
+132.04463   118853.0
+134.04034   93930.0
+138.011     2207225.0
+138.99483   184424.0
+139.00627   992155.0
+144.03229   102927.0
+145.04005   956703.0
+150.03526   1178492.0
+151.00616   106379.0
+154.04019   85122.0
+157.04028   88434.0
+159.036     96008.0
+160.02722   141264.0
+160.04352   103289.0
+161.03488   323066.0
+162.03548   140596.0
+162.04268   203634.0
+162.0554    114359.0
+163.00633   194952.0
+163.05046   168483.0
+164.03441   768408.0
+168.00159   464518.0
+170.03549   190735.0
+175.03069   390492.0
+176.0387    156295.0
+178.02998   1064297.0
+179.00104   397625.0
+183.99632   171687.0
+188.03847   7591765.0
+188.05785   92062.0
+189.04591   91704.0
+190.04181   129380.0
+191.02574   180590.0
+202.04166   121581.0
+205.04123   347646.0
+205.06093   241613.0
+214.00674   231209.0
+214.0412    97985.0
+216.05721   78878.0
+218.03612   98376.0
+223.00748   102872.0
+223.9912    115573.0
+225.05933   90781.0
+228.04449   112509.0
+229.02827   136264.0
+230.03622   724472.0
+240.04454   142077.0
+241.05283   128789.0
+244.05261   88750.0
+246.0312    274116.0
+251.06181   83031.0
+252.06947   77596.0
+255.03178   103007.0
+257.04721   91609.0
+266.01273   226670.0
+274.06223   117152.0
+277.06509   115503.0
+278.07285   221625.0
+279.05734   137186.0
+280.06467   243149.0
+304.0531    127719.0
+306.0679    3047910.0
+313.04251   87383.0
+315.03339   303129.0
+318.06851   266951.0
+331.0636    304000.0
+340.02972   444209.0
+342.04449   118004.0
+367.03973   216560.0
+383.03424   104628.0
+
+SCANNUMBER: 3979
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H16NO2F3
+INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Flutolanil
+RETENTION_TIME: 6.193638
+PRECURSOR_MZ: 324.1214
+COLLISION_ENERGY: 
+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
+214.06641   383897.0
+222.05511   217155.0
+242.05533   161728.0
+242.06139   15929322.0
+262.06796   878870.0
+
+SCANNUMBER: 3970
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Furalaxyl
+RETENTION_TIME: 6.193638
+PRECURSOR_MZ: 302.1392
+COLLISION_ENERGY: 
+NUM PEAKS: 1
+95.01299    22120298.0
+
+SCANNUMBER: 2732
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14N2OCl2
+INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
+INCHI: 
+SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Imazalil
+RETENTION_TIME: 3.913752
+PRECURSOR_MZ: 297.0566
+COLLISION_ENERGY: 
+NUM PEAKS: 17
+102.04659   83349.0
+109.0761    370634.0
+122.99966   169161.0
+129.07021   173674.0
+137.01562   175055.0
+138.02319   151710.0
+141.0703    676682.0
+149.01559   103927.0
+150.02344   201572.0
+158.97626   8128112.0
+164.03893   173925.0
+172.99223   1736974.0
+175.03131   122074.0
+176.0387    901695.0
+186.97179   139839.0
+200.98682   142186.0
+255.00883   411510.0
+
+SCANNUMBER: 2109
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N5O2Cl
+INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Imidacloprid
+RETENTION_TIME: 3.079668
+PRECURSOR_MZ: 256.0602
+COLLISION_ENERGY: 
+NUM PEAKS: 36
+99.05553    45726.0
+105.04505   49039.0
+106.06546   54345.0
+107.06065   64812.0
+113.00283   42520.0
+119.04804   44604.0
+119.06059   69901.0
+120.05593   48869.0
+126.01085   269914.0
+127.01869   53555.0
+128.02625   263416.0
+131.06062   65155.0
+132.05562   39478.0
+133.06364   158210.0
+133.076     126641.0
+134.07159   138270.0
+141.02173   133666.0
+146.05891   66316.0
+146.0717    317182.0
+147.06651   418911.0
+148.08702   165957.0
+158.07153   211685.0
+159.06667   39062.0
+159.07906   265140.0
+166.01717   43422.0
+167.03738   137027.0
+173.08266   507123.0
+174.09048   481291.0
+175.09782   2784924.0
+180.03256   49532.0
+181.02791   160573.0
+191.09306   100802.0
+194.04849   73037.0
+208.05171   91411.0
+209.05724   1316587.0
+209.05885   3531093.0
+
+SCANNUMBER: 7168
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22NO4Cl
+INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
+INCHI: 
+SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mandipropamid
+RETENTION_TIME: 6.964275
+PRECURSOR_MZ: 412.1314
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+204.10207   530532.0
+328.11053   16472820.0
+356.10495   7175862.0
+412.04471   215694.0
+412.13226   2828841.0
+
+SCANNUMBER: 7089
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3
+INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mepanipyrim
+RETENTION_TIME: 6.936112
+PRECURSOR_MZ: 224.1185
+COLLISION_ENERGY: 
+NUM PEAKS: 102
+89.03882    517274.0
+90.03403    2492239.0
+91.04182    279822.0
+91.05441    689902.0
+92.0498     1156467.0
+93.0575     1581720.0
+94.04169    907699.0
+94.06544    4247548.0
+95.04928    7648441.0
+96.04461    836099.0
+104.04984   9863130.0
+105.04505   4799141.0
+105.05748   280682.0
+106.05285   481449.0
+106.06546   21345988.0
+107.06065   1636304.0
+107.07314   792818.0
+115.05464   3041902.0
+116.0497    1214108.0
+117.0574    623912.0
+118.05279   352181.0
+118.06553   2089902.0
+119.06059   6016274.0
+121.07632   4716914.0
+122.06017   546355.0
+124.07606   570495.0
+128.04958   351035.0
+128.06239   268794.0
+129.04503   342815.0
+129.05762   223642.0
+129.07021   809903.0
+130.04021   505143.0
+130.05293   226615.0
+130.06528   631733.0
+131.06062   6745162.0
+132.06825   1922003.0
+139.05466   759207.0
+139.08679   888214.0
+140.0497    2660486.0
+141.05769   432867.0
+142.06525   4535240.0
+143.06068   6551342.0
+143.07307   827696.0
+146.06033   239932.0
+146.0717    582762.0
+147.07945   1981982.0
+149.07127   472905.0
+152.06248   907036.0
+153.06992   747588.0
+154.06532   634466.0
+155.06065   477098.0
+156.06825   343240.0
+156.08081   938982.0
+157.0762    689823.0
+157.08888   215289.0
+158.08434   241364.0
+159.09198   967686.0
+160.07613   1334605.0
+165.05745   274138.0
+166.06538   1659086.0
+167.06058   783829.0
+167.07332   1978108.0
+168.06824   5290008.0
+168.08109   220063.0
+169.06438   286507.0
+169.07619   592750.0
+170.0968    225887.0
+178.06569   490619.0
+179.06082   272597.0
+179.07304   1573880.0
+180.08119   4503916.0
+181.07629   4276790.0
+181.08871   558180.0
+182.08427   8178091.0
+182.09682   299282.0
+183.07944   1118528.0
+183.09206   3652070.0
+184.08746   3084619.0
+184.09952   366883.0
+185.0714    378043.0
+190.06572   671329.0
+191.06046   256444.0
+191.07323   287427.0
+192.06876   5238670.0
+193.07642   340761.0
+194.0717    335171.0
+194.08405   455850.0
+195.09225   1664615.0
+196.0995    1003846.0
+197.09528   319437.0
+197.10789   734438.0
+205.07669   7605397.0
+206.08452   12079029.0
+207.0798    627312.0
+207.0918    5892684.0
+208.08714   6327165.0
+208.09923   895713.0
+209.09537   7619410.0
+221.09558   532629.0
+222.10307   5281894.0
+223.11121   2054946.0
+224.119     13923746.0
+
+SCANNUMBER: 1471
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N4O3
+INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCC1COCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Dinotefuran
+RETENTION_TIME: 1.502809
+PRECURSOR_MZ: 203.1141
+COLLISION_ENERGY: 
+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
+128.11842   69200.0
+129.08989   1106553.0
+129.12611   128089.0
+157.12112   345152.0
+173.11627   46987.0
+203.11415   399504.0
+
+SCANNUMBER: 8648
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H16N4O2F6
+INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Metaflumizone
+RETENTION_TIME: 7.19479
+PRECURSOR_MZ: 507.1251
+COLLISION_ENERGY: 
+NUM PEAKS: 33
+89.03882    112603.0
+92.0498     159120.0
+93.0575     96261.0
+110.06045   137716.0
+116.0497    2188022.0
+128.04958   82526.0
+159.04192   72170.0
+171.04201   111513.0
+174.05289   67561.0
+176.03242   127986.0
+177.04025   145377.0
+178.04784   4081576.0
+190.065     44917.0
+191.07323   105042.0
+204.02695   55744.0
+218.08452   1276107.0
+219.09236   53088.0
+220.05638   42611.0
+221.05324   329863.0
+233.05731   59799.0
+238.06659   64784.0
+240.06252   447032.0
+245.07082   222043.0
+247.06392   273902.0
+247.06705   1414469.0
+260.0687    348712.0
+267.07318   2569566.0
+273.06406   84541.0
+273.07617   78440.0
+286.07156   143270.0
+287.07932   2154516.0
+288.0871    575359.0
+330.08609   207585.0
+
+SCANNUMBER: 3592
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H21NO4
+INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Metalaxyl
+RETENTION_TIME: 5.550616
+PRECURSOR_MZ: 280.1547
+COLLISION_ENERGY: 
+NUM PEAKS: 24
+91.05441    81742.0
+105.06991   446715.0
+117.0574    85397.0
+118.06519   181419.0
+119.0857    203031.0
+120.081     86040.0
+121.08883   168662.0
+130.06528   459915.0
+131.0731    294735.0
+132.08089   1629425.0
+133.08878   1053467.0
+134.09659   2186175.0
+144.08099   390383.0
+145.08881   2412390.0
+146.09682   729220.0
+147.10434   123350.0
+148.11217   2255058.0
+150.09151   223495.0
+158.0966    105904.0
+160.11201   8036024.0
+162.12798   1800051.0
+164.10716   139534.0
+192.13879   614235.0
+220.13348   136200.0
+
+SCANNUMBER: 4181
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N4Cl
+INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Myclobutanil
+RETENTION_TIME: 6.259462
+PRECURSOR_MZ: 289.1221
+COLLISION_ENERGY: 
+NUM PEAKS: 18
+89.03882    46919.0
+98.99973    29039.0
+115.05431   84807.0
+116.06212   93918.0
+125.01308   47666.0
+125.01533   2894088.0
+128.04958   45144.0
+130.06528   66651.0
+137.01562   42490.0
+149.01559   47429.0
+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
+
+SCANNUMBER: 3029
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Oxadixyl
+RETENTION_TIME: 4.402048
+PRECURSOR_MZ: 279.1344
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 7968
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H16N3O2Cl3
+INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Prochloraz
+RETENTION_TIME: 7.089308
+PRECURSOR_MZ: 376.0388
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+265.95453   2776909.0
+308.00125   53942956.0
+376.03964   3704219.0
+
+SCANNUMBER: 2214
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Prometon_1
+RETENTION_TIME: 3.185351
+PRECURSOR_MZ: 226.1667
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2376
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Prometon_2
+RETENTION_TIME: 3.288845
+PRECURSOR_MZ: 226.1663
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1328
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N5O
+INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pymetrozine
+RETENTION_TIME: 1.373368
+PRECURSOR_MZ: 218.1044
+COLLISION_ENERGY: 
+NUM PEAKS: 2
+96.04461    383408.0
+105.04506   15166273.0
+
+SCANNUMBER: 3243
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15NO2
+INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pyracarbolid
+RETENTION_TIME: 4.72542
+PRECURSOR_MZ: 218.1182
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3684
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13N3
+INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pyrimethanil
+RETENTION_TIME: 5.598423
+PRECURSOR_MZ: 200.1186
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 10159
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19NO3
+INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
+INCHI: 
+SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pyriproxyfen
+RETENTION_TIME: 7.483148
+PRECURSOR_MZ: 322.1441
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 5448
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO2
+INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mepronil
+RETENTION_TIME: 6.63015
+PRECURSOR_MZ: 270.1492
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3190
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spiroxamine_2
+RETENTION_TIME: 4.628222
+PRECURSOR_MZ: 298.2747
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+100.11219   10585697.0
+102.09142   415934.0
+126.12786   286929.0
+144.13857   10367585.0
+
+SCANNUMBER: 8797
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Tebufenpyrad
+RETENTION_TIME: 7.223254
+PRECURSOR_MZ: 334.1692
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2214
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Terbumeton_1
+RETENTION_TIME: 3.185351
+PRECURSOR_MZ: 226.1667
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2376
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Terbumeton_2
+RETENTION_TIME: 3.288845
+PRECURSOR_MZ: 226.1663
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4753
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16N3O2Cl
+INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
+INCHI: 
+SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Triadimefon
+RETENTION_TIME: 6.495691
+PRECURSOR_MZ: 294.101
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 8085
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19N2O4F3
+INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Trifloxystrobin
+RETENTION_TIME: 7.117416
+PRECURSOR_MZ: 409.1378
+COLLISION_ENERGY: 
+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
+146.06033   1786913.0
+147.06844   435652.0
+161.0475    625467.0
+163.03706   449951.0
+173.03255   3885334.0
+186.05302   16153518.0
+206.08214   362046.0
+
+SCANNUMBER: 7511
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16Cl3NO2
+INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Zoxamide
+RETENTION_TIME: 7.042906
+PRECURSOR_MZ: 336.0327
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 10658
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H8NOCl2F
+INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Quinoxyfen
+RETENTION_TIME: 7.693292
+PRECURSOR_MZ: 308.0046
+COLLISION_ENERGY: 
+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
+168.02145   1536952.0
+178.01723   957090.0
+183.97221   586345.0
+184.97952   1042789.0
+196.98022   34758736.0
+209.06372   991608.0
+210.0717    743797.0
+212.97452   543051.0
+213.98238   16892596.0
+217.02182   350576.0
+219.02536   368183.0
+225.03487   908834.0
+237.05934   2476225.0
+238.06659   390133.0
+244.03317   3467599.0
+245.04095   5069296.0
+253.02917   653474.0
+254.03786   417640.0
+272.02798   14312807.0
+280.00934   1380984.0
+287.99789   1053238.0
+308.00415   16622164.0
+
+SCANNUMBER: 10564
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
+INCHI: 
+SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Rotenone
+RETENTION_TIME: 7.674882
+PRECURSOR_MZ: 395.1498
+COLLISION_ENERGY: 
+NUM PEAKS: 118
+91.05441    20240.0
+94.04169    8976.0
+95.04953    15733.0
+96.05724    5644.0
+103.05439   9409.0
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+118.04178   6690.0
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+119.0857    16350.0
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+124.05232   66924.0
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+128.06239   12472.0
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+349.10764   9303.0
+377.13797   5836.0
+
+SCANNUMBER: 2214
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Secbumeton_1
+RETENTION_TIME: 3.185351
+PRECURSOR_MZ: 226.1667
+COLLISION_ENERGY: 
+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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+114.06643   4195590.0
+128.08185   3094754.0
+138.07761   783556.0
+142.07253   19868644.0
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+170.10394   12296676.0
+184.11964   1858746.0
+
+SCANNUMBER: 2376
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Secbumeton_2
+RETENTION_TIME: 3.288845
+PRECURSOR_MZ: 226.1663
+COLLISION_ENERGY: 
+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
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+170.10394   12923365.0
+184.11964   137608.0
+226.16615   243943.0
+
+SCANNUMBER: 3100
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spiroxamine_1
+RETENTION_TIME: 4.508498
+PRECURSOR_MZ: 298.2746
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+100.11219   3396827.0
+102.09142   137060.0
+126.12786   85740.0
+144.13857   3215019.0
+
+SCANNUMBER: 6504
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSC(=O)c1cccc2c1snn2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Acibenzolar-S-methyl
+RETENTION_TIME: 7.209623
+PRECURSOR_MZ: 210.9997
+COLLISION_ENERGY: 
+NUM PEAKS: 19
+90.96726    85952.0
+91.05441    657143.0
+95.04928    118440.0
+96.00319    401311.0
+104.02592   176500.0
+105.04505   89136.0
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+108.00302   780675.0
+109.0107    470651.0
+111.02646   108320.0
+121.01091   958564.0
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+136.00926   5947453.0
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+167.97003   464522.0
+210.99977   327401.0
+
+SCANNUMBER: 3267
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Bupirimate
+RETENTION_TIME: 6.076324
+PRECURSOR_MZ: 317.1649
+COLLISION_ENERGY: 
+NUM PEAKS: 55
+86.07153    235598.0
+93.07003    108137.0
+95.06072    255743.0
+95.08585    244503.0
+96.04461    1438629.0
+96.08099    127976.0
+97.03999    368735.0
+98.06032    1406789.0
+107.07314   137145.0
+108.01175   7604676.0
+109.0761    227922.0
+110.06014   169356.0
+110.0716    162792.0
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+120.081     147452.0
+122.07138   411681.0
+122.09673   123475.0
+123.05569   195728.0
+123.09197   115035.0
+124.06344   181991.0
+136.0872    149699.0
+137.05867   120788.0
+137.09485   160672.0
+138.06628   1098460.0
+138.09154   233604.0
+138.10286   398553.0
+139.07446   1057776.0
+139.12334   148466.0
+140.10709   5071826.0
+148.08701   244501.0
+150.10286   2737236.0
+151.07442   131788.0
+151.11079   210989.0
+151.12326   149447.0
+152.08211   600122.0
+164.08234   442472.0
+165.08989   1444691.0
+165.10242   2298446.0
+166.09755   10809536.0
+167.10577   1006139.0
+179.12965   335810.0
+180.11362   538952.0
+180.14995   435438.0
+182.12912   1149384.0
+191.11787   124435.0
+192.14951   246681.0
+193.13402   1395706.0
+194.12903   1925937.0
+208.14435   1874942.0
+209.17653   127377.0
+210.15997   6891096.0
+224.17574   413548.0
+237.20732   1204267.0
+262.08615   349666.0
+272.10626   143082.0
+
+SCANNUMBER: 5627
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Buprofezin
+RETENTION_TIME: 7.028851
+PRECURSOR_MZ: 306.1638
+COLLISION_ENERGY: 
+NUM PEAKS: 7
+86.06017    3955916.0
+95.04928    722739.0
+102.03746   765607.0
+102.99629   1020337.0
+106.06516   49438552.0
+145.04333   786651.0
+208.05412   1036458.0
+
+SCANNUMBER: 2650
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Carboxin
+RETENTION_TIME: 5.514598
+PRECURSOR_MZ: 236.0745
+COLLISION_ENERGY: 
+NUM PEAKS: 21
+86.99005    83162.0
+89.00569    35962.0
+92.0498     113299.0
+93.0575     2928372.0
+94.06519    52720.0
+95.04928    67153.0
+99.02643    59993.0
+104.04956   151593.0
+105.04476   45581.0
+115.02152   31967.0
+120.04463   57401.0
+124.02155   960327.0
+128.04956   63924.0
+132.04463   580531.0
+138.03711   35055.0
+143.01614   2499380.0
+146.06033   163428.0
+148.02174   69210.0
+162.03714   126130.0
+165.02444   140508.0
+166.03207   97516.0
+
+SCANNUMBER: 4128
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Clethodim_1
+RETENTION_TIME: 6.687163
+PRECURSOR_MZ: 360.1401
+COLLISION_ENERGY: 
+NUM PEAKS: 93
+89.0422     26517.0
+91.05441    49957.0
+92.04956    6055.0
+93.0575     11783.0
+93.07003    33788.0
+94.06519    21009.0
+95.04928    65958.0
+95.0856     11343.0
+96.04461    77264.0
+98.06032    83926.0
+103.05439   27407.0
+105.04505   6981.0
+105.07019   30263.0
+106.06516   86354.0
+107.04936   34964.0
+107.08563   8621.0
+108.0446    28107.0
+108.08108   167346.0
+109.0651    32723.0
+110.06014   31720.0
+110.09671   12453.0
+111.04435   12775.0
+111.06791   6651.0
+114.05498   7671.0
+114.0916    11353.0
+115.0543    6778.0
+117.05739   8001.0
+117.06997   20495.0
+118.06519   20951.0
+119.04944   18911.0
+119.06059   9053.0
+119.0857    23128.0
+120.04463   7579.0
+120.081     8457.0
+121.06487   56724.0
+122.06016   65198.0
+122.09673   13384.0
+123.04433   7289.0
+124.03934   5264.0
+124.07605   20748.0
+127.02138   23658.0
+128.06201   5671.0
+129.07021   5839.0
+131.0731    6698.0
+131.08559   5362.0
+132.08089   18560.0
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+133.10155   8105.0
+134.06033   147188.0
+134.09659   13221.0
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+136.03949   70010.0
+136.07568   371565.0
+136.11234   9112.0
+137.05997   23108.0
+138.05496   9422.0
+138.09154   20890.0
+144.08099   5145.0
+145.0649    6292.0
+146.06033   26112.0
+146.09634   7672.0
+147.04402   77322.0
+147.08089   12959.0
+148.0759    20412.0
+149.04733   5916.0
+149.06003   102646.0
+150.05499   6525.0
+150.09151   15556.0
+150.12804   6161.0
+152.07053   18217.0
+158.04488   6800.0
+160.07613   16467.0
+160.11201   5212.0
+161.0601    8950.0
+161.09631   9597.0
+162.0554    6952.0
+162.0914    19731.0
+163.06274   15231.0
+164.07106   350022.0
+164.10716   16374.0
+166.08664   512799.0
+166.12283   13211.0
+167.09418   26398.0
+173.50754   5344.0
+178.08673   16500.0
+178.12309   12987.0
+180.08443   5978.0
+180.10194   6844.0
+190.1227    6425.0
+192.10233   16067.0
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+212.11047   16431.0
+240.10542   8682.0
+
+SCANNUMBER: 7016
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Clethodim_2
+RETENTION_TIME: 7.277172
+PRECURSOR_MZ: 360.1401
+COLLISION_ENERGY: 
+NUM PEAKS: 68
+89.0422     98238.0
+91.05464    171745.0
+93.05774    38046.0
+93.07027    136004.0
+94.06543    101832.0
+95.04953    227900.0
+95.08585    40869.0
+96.04461    221541.0
+98.06032    529705.0
+103.05467   131256.0
+105.07019   127685.0
+106.06545   53082.0
+107.04936   136788.0
+107.08593   34588.0
+108.0446    65341.0
+108.08108   867554.0
+109.0651    107578.0
+110.06044   125419.0
+111.04435   54097.0
+111.06822   33474.0
+114.0916    70953.0
+117.07031   92684.0
+118.06553   57896.0
+119.04944   77592.0
+119.0857    101869.0
+120.081     44118.0
+121.06523   314215.0
+122.06016   283363.0
+122.09673   58647.0
+124.07605   110151.0
+127.02138   108658.0
+133.10155   43604.0
+134.06033   82368.0
+134.09659   80374.0
+135.08092   42793.0
+136.07613   1946515.0
+136.11234   44348.0
+137.05997   112159.0
+138.05539   37327.0
+138.09154   107538.0
+146.06033   140672.0
+146.09682   35123.0
+147.04449   448482.0
+147.06795   32058.0
+147.08089   54066.0
+148.0759    90038.0
+149.06003   660024.0
+150.09151   33706.0
+152.07103   119001.0
+161.0601    46725.0
+161.09631   40686.0
+162.09196   88271.0
+163.06331   31458.0
+164.07106   2144695.0
+164.10716   97593.0
+166.08664   3133889.0
+166.12283   98337.0
+167.09418   133413.0
+177.07883   31343.0
+178.12309   80524.0
+179.09425   38320.0
+180.10194   39682.0
+190.1227    42958.0
+192.10233   115116.0
+206.11787   45529.0
+208.13387   37258.0
+212.11047   103531.0
+240.10542   87328.0
+
+SCANNUMBER: 1358
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H8N5O2ClS
+INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Clothianidin
+RETENTION_TIME: 2.767634
+PRECURSOR_MZ: 250.0162
+COLLISION_ENERGY: 
+NUM PEAKS: 12
+113.01702   68898.0
+131.96729   1556136.0
+146.97801   24619.0
+168.04659   701063.0
+169.05435   2394222.0
+172.98125   33776.0
+174.9729    46060.0
+203.01552   30320.0
+204.02304   121736.0
+206.01546   199604.0
+220.01871   34828.0
+250.01668   782407.0
+
+SCANNUMBER: 4651
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H13N4O2ClS
+INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyazofamid
+RETENTION_TIME: 6.824718
+PRECURSOR_MZ: 325.0526
+COLLISION_ENERGY: 
+NUM PEAKS: 14
+108.01175   7160721.0
+216.03249   215458.0
+217.0407    634975.0
+218.0482    106134.0
+225.11369   156877.0
+226.12143   91884.0
+233.06017   429313.0
+251.07034   448093.0
+251.10664   310661.0
+261.09036   1553497.0
+279.10236   522333.0
+325.052     1817226.0
+325.14325   121241.0
+325.23611   85648.0
+
+SCANNUMBER: 2873
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H9N4OCl2F3S
+INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ethiprole
+RETENTION_TIME: 5.828761
+PRECURSOR_MZ: 396.991
+COLLISION_ENERGY: 
+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
+288.96835   478467.0
+315.97946   548987.0
+323.93817   233169.0
+350.94952   1933706.0
+
+SCANNUMBER: 3176
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
+INCHI: 
+SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ethofumesate
+RETENTION_TIME: 6.01901
+PRECURSOR_MZ: 287.0957
+COLLISION_ENERGY: 
+NUM PEAKS: 10
+121.06523   2086509.0
+149.09618   158152.0
+161.0601    278315.0
+162.0676    51729.0
+163.07561   321436.0
+179.07047   102226.0
+241.05281   803837.0
+259.06424   3450423.0
+277.07498   105295.0
+287.09497   1000737.0
+
+SCANNUMBER: 4022
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenamidone
+RETENTION_TIME: 6.626915
+PRECURSOR_MZ: 312.1172
+COLLISION_ENERGY: 
+NUM PEAKS: 23
+92.0498     32114948.0
+103.05439   9639649.0
+104.04984   654872.0
+118.05279   339058.0
+120.081     4707760.0
+124.07605   564026.0
+133.06364   333596.0
+133.07642   2035568.0
+134.07159   10042268.0
+150.02492   4123380.0
+158.07153   1565433.0
+161.07108   557286.0
+165.04834   2679578.0
+170.09679   350930.0
+194.09637   1767185.0
+195.09152   465030.0
+206.08372   504328.0
+207.06779   429040.0
+211.12321   535099.0
+219.09235   850480.0
+221.0947    1138537.0
+236.11884   5452674.0
+237.04855   688489.0
+
+SCANNUMBER: 3428
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4N4OCl2F6S
+INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fipronil
+RETENTION_TIME: 6.367518
+PRECURSOR_MZ: 436.9474
+COLLISION_ENERGY: 
+NUM PEAKS: 44
+85.96982    4313.0
+113.00444   3712.0
+113.98832   5133.0
+139.99144   7362.0
+212.94781   4882.0
+221.00912   225249.0
+227.95949   26131.0
+228.96689   57334.0
+229.97443   5477.0
+238.95135   20431.0
+239.95872   31698.0
+240.95441   5173.0
+246.00426   38514.0
+246.98785   4361.0
+249.00337   20177.0
+252.98164   49955.0
+253.96179   34002.0
+254.96948   369569.0
+255.97771   5120.0
+256.92007   8581.0
+257.96988   6310.0
+258.00436   15884.0
+262.96518   141114.0
+263.94986   4319.0
+264.95398   10810.0
+265.00839   13074.0
+266.97012   5374.0
+270.00439   13928.0
+270.92358   71148.0
+277.9621    52537.0
+280.97632   110429.0
+281.98138   13157.0
+284.00772   9139.0
+285.01489   32296.0
+287.96118   3855.0
+289.97687   181252.0
+305.97165   38958.0
+314.97189   30271.0
+315.97946   17897.0
+319.98468   18911.0
+332.98279   23894.0
+341.94772   7327.0
+350.94775   6206.0
+367.95102   6446.0
+
+SCANNUMBER: 3663
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3O2F4S
+INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Flufenacet
+RETENTION_TIME: 6.476889
+PRECURSOR_MZ: 364.0744
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+124.05603   201655.0
+152.0509    5487354.0
+152.08713   528888.0
+194.09782   19271964.0
+364.07422   2107439.0
+
+SCANNUMBER: 7986
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H21N2O2ClS
+INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
+INCHI: 
+SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Hexythiazox
+RETENTION_TIME: 7.46046
+PRECURSOR_MZ: 353.1096
+COLLISION_ENERGY: 
+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
+133.08878   1059309.0
+140.04968   116606.0
+141.05769   118308.0
+143.06068   285902.0
+151.03107   3098662.0
+153.03435   252766.0
+159.06828   444319.0
+168.05769   6763262.0
+176.02615   779438.0
+194.03688   1165217.0
+210.01369   101590.0
+228.02509   203533.0
+
+SCANNUMBER: 6090
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14N2O2S
+INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mefenacet
+RETENTION_TIME: 7.143147
+PRECURSOR_MZ: 299.0857
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1880
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13NO7S
+INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mesotrione
+RETENTION_TIME: 4.438974
+PRECURSOR_MZ: 340.0492
+COLLISION_ENERGY: 
+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
+214.06305   78325.0
+216.00862   81842.0
+227.99644   875193.0
+260.02258   25724.0
+275.03772   37760.0
+293.04776   19676.0
+294.05606   18376.0
+
+SCANNUMBER: 2365
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H21N5OS
+INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Methoprotryne
+RETENTION_TIME: 4.953537
+PRECURSOR_MZ: 272.1545
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1932
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14N4OS
+INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Metribuzin
+RETENTION_TIME: 4.458099
+PRECURSOR_MZ: 215.0965
+COLLISION_ENERGY: 
+NUM PEAKS: 62
+85.08886    22454.0
+87.00137    169483.0
+88.00926    84542.0
+89.01718    426359.0
+95.06072    92527.0
+96.04461    50118.0
+97.06514    96987.0
+98.05901    20223.0
+99.09205    39234.0
+104.02791   100681.0
+108.06841   101836.0
+109.07641   56085.0
+110.06014   53533.0
+110.08431   26239.0
+114.03733   55997.0
+114.99636   118244.0
+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
+129.03598   19818.0
+130.03105   252134.0
+131.0276    22354.0
+131.03888   1631897.0
+139.03265   27241.0
+139.09824   52072.0
+140.04034   101100.0
+141.03566   33429.0
+141.04825   19469.0
+143.06389   91872.0
+144.03552   36694.0
+145.05458   227341.0
+147.91982   56049.0
+147.93188   52360.0
+147.93575   42677.0
+147.94106   55028.0
+153.07755   94895.0
+154.04378   27710.0
+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
+186.08231   47791.0
+187.10153   1851092.0
+215.09644   112225.0
+
+SCANNUMBER: 2407
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Prometryne
+RETENTION_TIME: 4.990861
+PRECURSOR_MZ: 242.1439
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 8415
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25N2OClS
+INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Pyridaben
+RETENTION_TIME: 7.556859
+PRECURSOR_MZ: 365.1459
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+147.11726   1746679.0
+309.0834    39061400.0
+365.14478   6893662.0
+
+SCANNUMBER: 1608
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H15N5S
+INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Simetryn
+RETENTION_TIME: 3.75983
+PRECURSOR_MZ: 214.1124
+COLLISION_ENERGY: 
+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
+138.07761   424357.0
+144.05917   2698291.0
+158.04967   123923.0
+166.10905   576911.0
+186.08095   411980.0
+214.11266   506708.0
+
+SCANNUMBER: 2110
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10N4O3Cl2F2S
+INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Sulfentrazone
+RETENTION_TIME: 4.825635
+PRECURSOR_MZ: 386.99
+COLLISION_ENERGY: 
+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
+145.95616   142592.0
+146.00066   61013.0
+146.96414   17631.0
+149.04001   58665.0
+155.00107   516575.0
+157.95639   179021.0
+163.96677   638082.0
+172.96719   294246.0
+173.50693   15383.0
+173.95125   25670.0
+173.97466   222766.0
+175.96661   26415.0
+178.01723   464585.0
+180.03255   13838.0
+182.01176   108423.0
+186.98276   774653.0
+190.97755   43534.0
+198.94617   336099.0
+200.96233   30494.0
+212.00275   22753.0
+213.9933    128858.0
+218.9523    26640.0
+221.02235   12118.0
+222.03113   12834.0
+223.03876   132014.0
+226.96516   14865.0
+232.00861   308335.0
+245.96388   122236.0
+246.97118   31675.0
+256.99966   41655.0
+258.00772   138182.0
+271.01935   68960.0
+272.02798   110904.0
+273.035     1123625.0
+274.04276   16257.0
+279.98544   298347.0
+286.99054   64325.0
+287.99789   19349.0
+289.03033   15241.0
+306.99692   72556.0
+308.00412   68794.0
+336.99271   19232.0
+
+SCANNUMBER: 2407
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Terbutryn
+RETENTION_TIME: 4.990861
+PRECURSOR_MZ: 242.1439
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1232
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7N3S
+INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Thiabendazole
+RETENTION_TIME: 2.44406
+PRECURSOR_MZ: 202.0437
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1685
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H9N4ClS
+INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Thiacloprid
+RETENTION_TIME: 4.159843
+PRECURSOR_MZ: 253.0315
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1108
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10N5O3ClS
+INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Thiamethoxam
+RETENTION_TIME: 2.35524
+PRECURSOR_MZ: 292.0273
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2638
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H7N3S
+INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cccc2c1n1cnnc1s2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Tricyclazole
+RETENTION_TIME: 5.514598
+PRECURSOR_MZ: 190.0439
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2801
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OCl2
+INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenarimol
+RETENTION_TIME: 6.876775
+PRECURSOR_MZ: 331.0412
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3202
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N4Cl
+INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
+INCHI: 
+SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenbuconazole
+RETENTION_TIME: 7.045859
+PRECURSOR_MZ: 337.1223
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3422
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H8N5OCl2F
+INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fluquinconazole
+RETENTION_TIME: 7.093534
+PRECURSOR_MZ: 376.0173
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1408
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H13N3OF2
+INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Flutriafol
+RETENTION_TIME: 5.240544
+PRECURSOR_MZ: 302.1111
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1202
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H8N2O
+INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fuberidazole
+RETENTION_TIME: 2.456748
+PRECURSOR_MZ: 185.0715
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1619
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyproconazole_1
+RETENTION_TIME: 6.138374
+PRECURSOR_MZ: 292.122
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+89.03882    111896.0
+125.01532   6537308.0
+138.99483   329090.0
+139.00581   166501.0
+
+SCANNUMBER: 1786
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Cyproconazole_2
+RETENTION_TIME: 6.36811
+PRECURSOR_MZ: 292.1225
+COLLISION_ENERGY: 
+NUM PEAKS: 4
+89.03882    144933.0
+125.01532   8553550.0
+138.99483   403028.0
+139.00581   198856.0
+
+SCANNUMBER: 2657
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H19N3OCl2
+INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Diclobutrazol
+RETENTION_TIME: 6.830443
+PRECURSOR_MZ: 328.0983
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4342
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N3O3Cl2
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Difenoconazole
+RETENTION_TIME: 7.351549
+PRECURSOR_MZ: 406.0727
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3119
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3OCl2
+INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Diniconazole
+RETENTION_TIME: 6.999194
+PRECURSOR_MZ: 326.0832
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3124
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H13N3OClF
+INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Epoxiconazole
+RETENTION_TIME: 6.999194
+PRECURSOR_MZ: 330.0806
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2581
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3O2Cl2
+INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Etaconazole
+RETENTION_TIME: 6.802904
+PRECURSOR_MZ: 328.0626
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1043
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H19N3O
+INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ethirimol
+RETENTION_TIME: 2.246086
+PRECURSOR_MZ: 210.1608
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2543
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17N3OCl2
+INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Hexaconazole
+RETENTION_TIME: 6.793731
+PRECURSOR_MZ: 314.0833
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3476
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Ipconazole
+RETENTION_TIME: 7.112235
+PRECURSOR_MZ: 334.1694
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 3161
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H22N3OCl
+INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Metconazole
+RETENTION_TIME: 7.017605
+PRECURSOR_MZ: 320.1538
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1883
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OClF
+INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Nuarimol
+RETENTION_TIME: 6.452959
+PRECURSOR_MZ: 315.0705
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1764
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20N3OCl
+INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
+INCHI: 
+SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Paclobutrazol
+RETENTION_TIME: 6.358851
+PRECURSOR_MZ: 294.1362
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2459
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15N3Cl2
+INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
+INCHI: 
+SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Penconazole
+RETENTION_TIME: 6.747501
+PRECURSOR_MZ: 284.0724
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+102.04659   746383.0
+122.99965   1405085.0
+137.01562   2859486.0
+158.97626   62049868.0
+172.99223   3885430.0
+
+SCANNUMBER: 3131
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3O2Cl2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Propiconazole
+RETENTION_TIME: 6.999194
+PRECURSOR_MZ: 342.0777
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+122.99965   303053.0
+158.97626   24240670.0
+172.9556    1323126.0
+186.97108   391981.0
+190.96622   431621.0
+
+SCANNUMBER: 2993
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H22N3OCl
+INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Tebuconazole
+RETENTION_TIME: 6.933391
+PRECURSOR_MZ: 308.1532
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1845
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3OCl2F4
+INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Tetraconazole
+RETENTION_TIME: 6.434036
+PRECURSOR_MZ: 372.0302
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 2640
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N3OClF3
+INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Triflumizole
+RETENTION_TIME: 6.821252
+PRECURSOR_MZ: 346.094
+COLLISION_ENERGY: 
+NUM PEAKS: 2
+278.05542   29552484.0
+346.09351   955540.0
+
+SCANNUMBER: 2549
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20N3OCl
+INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Triticonazole
+RETENTION_TIME: 6.793731
+PRECURSOR_MZ: 318.1369
+COLLISION_ENERGY: 
+NUM PEAKS: 59
+89.03882    57349.0
+91.05464    43853.0
+95.04953    68354.0
+95.08585    78735.0
+105.04505   52373.0
+105.07019   44975.0
+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
+156.09389   497246.0
+160.97346   52002.0
+161.97681   59631.0
+162.0233    93274.0
+162.97058   1449389.0
+163.0309    743940.0
+165.04663   51233.0
+165.06996   567265.0
+166.07343   191274.0
+167.0768    126513.0
+167.08606   45824.0
+174.97041   93433.0
+175.0313    553302.0
+176.03931   76155.0
+177.04655   73758.0
+178.96568   128779.0
+181.10179   157033.0
+185.07611   76498.0
+188.98663   142622.0
+189.04662   686868.0
+189.05568   66741.0
+190.04179   48399.0
+191.06258   581232.0
+196.12456   74697.0
+
+SCANNUMBER: 3229
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C43H69NO10
+INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spinetoram L
+RETENTION_TIME: 6.970665
+PRECURSOR_MZ: 760.5021
+COLLISION_ENERGY: 
+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
+115.0755    369305.0
+124.11241   164399.0
+125.05997   306356.0
+127.07556   185334.0
+142.12299   6861919.0
+157.08623   113064.0
+160.13321   150610.0
+169.10155   133452.0
+173.50752   93996.0
+183.11732   117521.0
+211.11166   121662.0
+213.09132   89441.0
+
+SCANNUMBER: 3373
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C49H75NO13
+INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Emamectin benzoate
+RETENTION_TIME: 6.999389
+PRECURSOR_MZ: 886.5328
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1283
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Fenpropimorph
+RETENTION_TIME: 4.613603
+PRECURSOR_MZ: 304.2642
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 4501
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H24O4Cl2
+INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spirodiclofen
+RETENTION_TIME: 7.279784
+PRECURSOR_MZ: 411.1127
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+313.03357   548684.0
+313.03952   12618725.0
+411.11246   2380661.0
+
+SCANNUMBER: 2899
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C41H65NO10
+INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spinosad
+RETENTION_TIME: 6.884336
+PRECURSOR_MZ: 732.4695
+COLLISION_ENERGY: 
+NUM PEAKS: 24
+85.06505    290872.0
+95.08585    281431.0
+97.06514    4107321.0
+98.09655    11811636.0
+99.04415    1980639.0
+99.08067    1702591.0
+101.05976   1777858.0
+113.05991   355791.0
+115.0755    428942.0
+124.11241   549097.0
+125.05997   1372437.0
+129.09106   504378.0
+142.12299   24420248.0
+145.08598   799808.0
+155.08551   1085827.0
+157.08623   650576.0
+160.13321   457492.0
+169.10155   538427.0
+173.50937   310025.0
+183.08075   246373.0
+197.09599   753984.0
+199.07574   416158.0
+201.0916    354498.0
+225.09103   339682.0
+
+SCANNUMBER: 1978
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H27NO5
+INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spirotetramat
+RETENTION_TIME: 6.637813
+PRECURSOR_MZ: 374.1972
+COLLISION_ENERGY: 
+NUM PEAKS: 25
+117.07031   3145654.0
+119.08569   1788706.0
+131.08598   559926.0
+143.08594   1443391.0
+145.06535   755443.0
+145.10147   3741174.0
+147.08087   660014.0
+155.08603   1939864.0
+157.10155   488130.0
+160.11253   518572.0
+169.10155   615151.0
+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
+225.12729   615992.0
+244.13345   5845476.0
+253.12317   483222.0
+270.14972   5260680.0
+302.17508   467268.0
+
+SCANNUMBER: 2785
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C42H69NO10
+INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Spinetoram J
+RETENTION_TIME: 6.875065
+PRECURSOR_MZ: 748.4996
+COLLISION_ENERGY: 
+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
+111.04435   203657.0
+115.0755    975367.0
+124.11241   446241.0
+125.05997   894301.0
+127.07556   507677.0
+142.12299   18851726.0
+157.08623   430463.0
+157.10155   1058798.0
+160.13321   524113.0
+171.11707   230127.0
+199.11194   246050.0
+203.10715   581698.0
+217.12222   236328.0
+
+SCANNUMBER: 1646
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H24N4F6
+INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Hydramethylnon
+RETENTION_TIME: 6.67979
+PRECURSOR_MZ: 495.1986
+COLLISION_ENERGY: 
+NUM PEAKS: 48
+86.09703    592073.0
+97.07668    1102254.0
+102.04713   162761.0
+109.07671   152336.0
+111.09241   210434.0
+112.08799   1438576.0
+112.1001    1334338.0
+113.10799   1043525.0
+126.10352   2018271.0
+127.11132   687935.0
+128.1188    2868988.0
+151.03604   3123530.0
+153.11414   318101.0
+159.04243   1900688.0
+163.12367   266550.0
+169.04726   264978.0
+171.04259   9972201.0
+178.04718   949330.0
+183.04219   978938.0
+196.0376    218268.0
+198.05374   693364.0
+209.05803   231723.0
+213.06461   1076938.0
+214.04874   274804.0
+218.05339   138241.0
+223.04858   173264.0
+225.06474   1428863.0
+238.05968   4320120.0
+239.08025   155000.0
+247.08057   319312.0
+253.14586   318558.0
+255.08643   272181.0
+267.08603   1563035.0
+270.13541   250539.0
+281.12677   392614.0
+295.14307   440522.0
+298.08517   500719.0
+298.15424   170519.0
+299.09323   317366.0
+307.14276   192450.0
+323.14941   13337730.0
+328.07541   186287.0
+334.15344   701456.0
+348.08228   404641.0
+353.0658    262110.0
+366.07346   193709.0
+368.08932   5815862.0
+495.20059   2433116.0
+
+SCANNUMBER: 742
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Aminocarb_1
+RETENTION_TIME: 0.8035756
+PRECURSOR_MZ: 209.129
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+120.05733   176701.0
+122.06016   1917070.0
+136.07611   928093.0
+137.08363   8823033.0
+152.10725   186336.0
+
+SCANNUMBER: 1198
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Aminocarb_2
+RETENTION_TIME: 1.13997
+PRECURSOR_MZ: 209.129
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+120.05733   247123.0
+122.06016   2666029.0
+136.07611   1253139.0
+137.08363   12201258.0
+152.10725   242082.0
+
+SCANNUMBER: 687
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Propamocarb_1
+RETENTION_TIME: 0.7535679
+PRECURSOR_MZ: 189.1603
+COLLISION_ENERGY: 
+NUM PEAKS: 2
+86.0966     201548.0
+102.05516   5038638.0
+
+SCANNUMBER: 1108
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Propamocarb_2
+RETENTION_TIME: 1.081971
+PRECURSOR_MZ: 189.1603
+COLLISION_ENERGY: 
+NUM PEAKS: 2
+86.0966     107829.0
+102.05516   2507023.0
+
+SCANNUMBER: 711
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Formetanate_1
+RETENTION_TIME: 0.7730471
+PRECURSOR_MZ: 222.1239
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1161
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Formetanate_2
+RETENTION_TIME: 1.13043
+PRECURSOR_MZ: 222.1239
+COLLISION_ENERGY: 
+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
+
+SCANNUMBER: 1328
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O2
+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Mexacarbate
+RETENTION_TIME: 1.682191
+PRECURSOR_MZ: 223.1443
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+134.07283   2632951.0
+136.07611   26036728.0
+150.092     1572118.0
+151.09932   54847764.0
+166.12282   1541928.0
+
+SCANNUMBER: 3999
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H21N2OCl
+INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Monceren
+RETENTION_TIME: 7.14553
+PRECURSOR_MZ: 329.1426
+COLLISION_ENERGY: 
+NUM PEAKS: 5
+89.03881    550831.0
+94.06543    635265.0
+106.06545   446416.0
+125.01307   512150.0
+125.01532   37442116.0
+
+SCANNUMBER: 2271
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Desmedipham
+RETENTION_TIME: 6.430396
+PRECURSOR_MZ: 301.1192
+COLLISION_ENERGY: 
+NUM PEAKS: 3
+136.03947   1773399.0
+154.04993   1002798.0
+182.08162   6480130.0
+
+SCANNUMBER: 2458
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+COMPOUND_NAME: Phenmedipham
+RETENTION_TIME: 6.570995
+PRECURSOR_MZ: 301.1185
+COLLISION_ENERGY: 
+NUM PEAKS: 2
+136.03947   2596929.0
+168.06587   7038054.0
+
diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/clean_metadata.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/clean_metadata.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,197 @@
+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
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+216.9205    32607700.0
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+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C002
+RETENTION_TIME: 520.25
+RETENTION_INDEX: 1234.5
+NUM PEAKS: 35
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+
+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
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+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C004
+RETENTION_TIME: 473.48
+RETENTION_INDEX: None
+NUM PEAKS: 24
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+
+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
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+
diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/default_filters.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/default_filters.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,199 @@
+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
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+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C002
+RETENTION_TIME: 520.25
+RETENTION_INDEX: 1234.5
+CHARGE: -1
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+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C003
+RETENTION_TIME: 483.67
+CHARGE: -1
+NUM PEAKS: 26
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diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/input.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/input.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,193 @@
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diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/mz_range.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/mz_range.msp	Tue May 02 10:15:50 2023 +0000
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diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/normalise_intensities.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/normalise_intensities.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,194 @@
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diff -r 000000000000 -r f0ad1b8685fd test-data/filtering/relative_intensity.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/filtering/relative_intensity.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,51 @@
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+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C002
+RETENTION_TIME: 520.25
+RETENTION_INDEX: 1234.5
+NUM PEAKS: 0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C003
+RETENTION_TIME: 483.67
+NUM PEAKS: 0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C004
+RETENTION_TIME: 473.48
+NUM PEAKS: 0
+
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/formatter/test2_threshold_formatting.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/formatter/test2_threshold_formatting.tsv	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,21 @@
+query	reference	matches	score
+C038	Temephos	3	0.4479813614745304
+C041	Tebuthiuron	3	0.8149016029858368
+C029	Tebuthiuron	4	0.7578160314442438
+C022	Tebuthiuron	5	0.5445755137228012
+C039	Chloroxuron	5	0.7904224091921885
+C005	Forchlorfenuron	3	0.4718886768467089
+C034	Fenuron	4	0.4133963957082293
+C029	Ametryn	5	0.42431125511334006
+C041	Dimoxystrobin	5	0.8072997046898676
+C029	Dimoxystrobin	4	0.7523284529176055
+C015	Dimoxystrobin	4	0.42066129038267897
+C022	Dimoxystrobin	3	0.41284063372275814
+C005	Dinotefuran	4	0.48748010990419266
+C034	Tebufenpyrad	6	0.49374627461317955
+C120	Tebufenpyrad	4	0.40579598696856434
+C010	Mefenacet	4	0.43004982863660707
+C029	Simetryn	4	0.43277920021386995
+C001	Sulfentrazone	18	0.5628769859493975
+C025	Fuberidazole	6	0.52564792144262
+C002	Fuberidazole	10	0.42228986210263
diff -r 000000000000 -r f0ad1b8685fd test-data/formatter/test2_topk_formatting.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/formatter/test2_topk_formatting.tsv	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,154 @@
+query	reference	matches	score
+C001	Sulfentrazone	18	0.5628769859493975
+C001	Dimethomorph	13	0.21123947571230445
+C001	Fenpropimorph	3	0.1724402539509388
+C002	Fuberidazole	10	0.42228986210263
+C002	Triflumuron	6	0.18301808160264693
+C002	Metribuzin	34	0.15483736628225514
+C003	Dinotefuran	7	0.36371270405069533
+C003	Forchlorfenuron	6	0.2900844630219365
+C003	Fuberidazole	9	0.2402739206276594
+C004	Boscalid	14	0.21701029457716275
+C004	Chloroxuron	11	0.15146088555482382
+C004	Fenarimol	15	0.1512102787330488
+C005	Dinotefuran	4	0.48748010990419266
+C005	Forchlorfenuron	3	0.4718886768467089
+C005	Triadimefon	11	0.25350626006111326
+C006	Propamocarb_1	1	0.04514131624669475
+C006	Propamocarb_2	1	0.04513568618897746
+C006	Thidiazuron	2	0.04361907635713056
+C007	Thiamethoxam	3	0.10069871056874392
+C007	Carfentrazone ethyl	21	0.058073633733907754
+C007	Azoxystrobin	15	0.04162201690293011
+C008	Nuarimol	19	0.24001108056690446
+C008	Carfentrazone ethyl	16	0.20226312595456533
+C008	Mepanipyrim	24	0.14228820913983994
+C009	Prometon_1	6	0.12091917830942694
+C009	Terbumeton_1	6	0.12091917830942694
+C009	Secbumeton_1	6	0.12091917830942694
+C010	Mefenacet	4	0.43004982863660707
+C010	Formetanate_2	5	0.29457761231941254
+C010	Formetanate_1	5	0.2905090298183795
+C011	Rotenone	16	0.120259993042822
+C011	Fluoxastrobin	15	0.061285197294993043
+C011	Diniconazole	11	0.05699612472380787
+C012	Mandipropamid	1	0.13126222394516718
+C012	Rotenone	8	0.0903130722741197
+C012	Boscalid	2	0.0729005850693225
+C013	Nuarimol	7	0.3025283295712756
+C013	Mepanipyrim	15	0.15526164028147613
+C013	Spirodiclofen	1	0.106955576332115
+C014	Fenarimol	8	0.32179033663818823
+C014	Diniconazole	15	0.15092951638007948
+C014	Triticonazole	11	0.14093053319713594
+C015	Tebuthiuron	2	0.42543841896130863
+C015	Dimoxystrobin	4	0.42066129038267897
+C015	Fenoxycarb	1	0.39730936680367507
+C016	Metaflumizone	7	0.1623382878576429
+C016	Tebufenpyrad	5	0.11500039861447153
+C016	Oxadixyl	3	0.08380136073062606
+C017	Diuron	1	0.40599269142482014
+C017	Neburon	1	0.37730332574966885
+C017	Metalaxyl	2	0.35998019446636254
+C018	Imidacloprid	5	0.38696080636127844
+C018	Diethofencarb	1	0.23518926887912128
+C018	Cyprodinil	5	0.22889204773489977
+C019	Dimethomorph	2	0.1531086374240407
+C019	Methabenzthiazuron	2	0.12163052809382871
+C019	Difenoconazole	3	0.11921837741737686
+C020	Metaflumizone	1	0.23108904445185505
+C020	Pyraclostrobin	2	0.1156909160450248
+C020	Flufenacet	1	0.09961048597871851
+C021	Fluoxastrobin	14	0.19390172961614233
+C021	Fenarimol	11	0.10371603681379983
+C021	Diniconazole	6	0.08088792564439248
+C022	Tebuthiuron	5	0.5445755137228012
+C022	Spiroxamine_2	1	0.5411902751987046
+C022	Spiroxamine_1	1	0.5316646078580738
+C023	Imidacloprid	3	0.14836980800858451
+C023	Mandipropamid	1	0.11566173860759153
+C023	3-Hydroxycarbofuran	1	0.11552221933479846
+C024	Flonicamid	4	0.21759028714740403
+C024	Imidacloprid	5	0.17807908901049269
+C024	Thiabendazole	1	0.11784109029164849
+C025	Fuberidazole	6	0.52564792144262
+C025	Thiamethoxam	2	0.43521398714077664
+C025	Dinotefuran	5	0.2544714861099532
+C026	Acibenzolar-S-methyl	1	0.27294451049290036
+C026	Ethofumesate	2	0.243921969041657
+C026	Tricyclazole	1	0.21870788794062254
+C027	Aminocarb_2	1	0.14452637381616495
+C027	Aminocarb_1	1	0.14452459002891235
+C027	Pyriproxyfen	1	0.143443143210623
+C028	Nuarimol	7	0.09525157976370839
+C028	Hydramethylnon	7	0.07386760517124663
+C028	Mevinphos	2	0.05351024774800468
+C029	Tebuthiuron	4	0.7578160314442438
+C029	Dimoxystrobin	4	0.7523284529176055
+C029	Fenoxycarb	2	0.7362883237809213
+C030	Fluoxastrobin	5	0.024671788239558207
+C030	Azoxystrobin	3	0.00805772872563839
+C030	Imazalil	1	0.006118222556281094
+C031	Thiabendazole	3	0.32542772940407816
+C031	Indoxacarb	3	0.11181300878614284
+C031	Fenpyroximate	11	0.09496750784008315
+C032	Chloroxuron	3	0.23099832140782792
+C032	Metaflumizone	4	0.15811807538527828
+C032	Clothianidin	3	0.15597953103591186
+C033	Triflumizole	1	0.12293170145864117
+C033	Fenoxycarb	1	0.03427456690960066
+C033	Hydramethylnon	4	0.02714227769520051
+C034	Tebufenpyrad	6	0.49374627461317955
+C034	Fenuron	4	0.4133963957082293
+C034	Carbaryl	1	0.3632254452201241
+C035	Fenarimol	7	0.09384407157367812
+C035	Diniconazole	3	0.0769387737847929
+C035	Furalaxyl	1	0.06844880759579586
+C036	Temephos	1	0.18474730701395245
+C036	Boscalid	2	0.1555080166548933
+C036	Difenoconazole	1	0.12573965018277433
+C037	Spiroxamine_1	1	0.17748544814941167
+C037	Spiroxamine_2	1	0.17459305075844642
+C037	Prometon_2	2	0.13300447820659206
+C038	Temephos	3	0.4479813614745304
+C038	Cyprodinil	11	0.38945132482337325
+C038	Tebufenpyrad	1	0.3230268544205335
+C039	Chloroxuron	5	0.7904224091921885
+C039	Metaflumizone	4	0.20495514559344025
+C039	Indoxacarb	4	0.06499320980489846
+C040	Nuarimol	7	0.3282707805775684
+C040	Hydramethylnon	8	0.2348918036086256
+C040	Dimoxystrobin	3	0.16614009139106203
+C041	Tebuthiuron	3	0.8149016029858368
+C041	Dimoxystrobin	5	0.8072997046898676
+C041	Fenoxycarb	1	0.7659786346098226
+C042	Fuberidazole	2	0.5857766323253869
+C042	Tebuthiuron	2	0.21955707467985677
+C042	Fenoxycarb	1	0.20659543701873473
+C043	Boscalid	2	0.06825376275669572
+C043	Pyrimethanil	3	0.057216918628908514
+C043	Dicrotophos	1	0.03384456583647226
+C045	Boscalid	3	0.1957440269836893
+C045	Carfentrazone ethyl	12	0.18490605424898302
+C045	Fipronil	8	0.15156444609388484
+C046	Nuarimol	4	0.3305281148374125
+C046	Methiocarb	1	0.15050994460485362
+C046	Clothianidin	2	0.1485039064562506
+C047	Methamidophos	2	0.13774763771211443
+C047	Ethirimol	3	0.1034867151296582
+C047	Dicrotophos	1	0.09639598176270271
+C048	Methoprotryne	1	0.15549799127470398
+C048	Prometon_2	1	0.10192628653945639
+C048	Terbumeton_2	1	0.10192628653945639
+C050	Propamocarb_1	1	0.995253153453804
+C050	Propamocarb_2	1	0.9951290247583393
+C050	Thidiazuron	2	0.9615972463125247
+C069	Metalaxyl	10	0.35854283629234446
+C069	Diuron	1	0.29921097365528254
+C069	Neburon	2	0.2796612168022523
+C106	Ethiofencarb	1	0.09746429231898772
+C106	Chlortoluron	1	0.05338627217152306
+C106	Ethirimol	2	0.04411148813226952
+C120	Tebufenpyrad	4	0.40579598696856434
+C120	Fenamidone	2	0.206943065684131
+C120	Isoproturon	6	0.15000239728413484
diff -r 000000000000 -r f0ad1b8685fd test-data/scores.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/scores.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 7792967.0], [118.095506285782, 3082221.0], [120.088840757968, 158124.0], [129.052817882804, 2757896.0], [144.047597981883, 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[0.008706696897431662, 1], [0.0, 0], [0.001318116264610592, 2], [0.0, 0], [0.008114192632820576, 1], [0.0, 0], [0.0020068334506058807, 1], [0.007831837303943531, 1], [0.009804658439540804, 8], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0007088887254701813, 1], [0.0015262584117060407, 3], [0.0, 0], [0.0, 0], [0.0, 0], [0.001066612421882598, 1], [0.0, 0], [0.04958688588885083, 1], [0.0, 0], [0.0002926460321730974, 1], [0.0, 0], [0.001811657029089126, 1], [0.0, 0], [0.0, 0], [0.00941948842435129, 1], [0.031065199650486618, 6], [0.0, 0], [0.0, 0], [0.020299668383518606, 4], [0.0, 0], [0.0, 0], [0.0, 0], [0.004886464521093028, 4], [0.0023868026841826163, 1], [0.16964401482843464, 2], [0.00030111276685771077, 1], [0.06924077104985035, 1], [0.0, 0], [0.011268527686548766, 8], [0.012518866555029448, 1], [0.0, 0], [0.0018200556507564484, 1], [0.028753883705554224, 1], [0.030589715471525187, 4], [0.0, 0], [0.008826728778860862, 1], [0.0, 0], [0.0, 0], [0.003323422406683938, 2], [0.004295241529326613, 1], [0.010853534112238945, 1], [0.0, 0], [0.0007446446322184169, 1], [0.05273114481868876, 4], [3.495299754693244e-05, 1], [0.03427127375705126, 3], [0.0, 0], [0.0648458290609855, 2], [0.0017784790883028161, 2], [0.0, 0], [0.0, 0], [0.010029734527173916, 1], [0.0038222087381242333, 3], [0.03414363910818308, 2], [0.027127577058793817, 3], [0.0, 0], [0.0, 0], [0.0024728340349879883, 1], [0.057936151749376406, 1], [0.0, 0], [0.0, 0], [0.0015458528456423495, 1], [0.0, 0], [0.0, 0], [0.08846901001418009, 2], [0.0071427785118165915, 1], [0.0, 0], [0.0064689697734985376, 1], [0.016045925235038363, 1], [0.008890300873186756, 3], [0.0, 0], [0.0, 0], [0.02736278181025726, 3], [0.1676057625555284, 4], [0.0, 0], [0.0, 0], [0.012271806787065569, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.016622661262601385, 3], [0.0, 0], [0.00031090241140184136, 1], [0.0, 0], [0.0, 0], [0.03283048891507037, 1], [0.047879259211395506, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.05384952739914672, 1], [0.01733666677091304, 1], [0.00036608562500484523, 1], [0.0, 0], [0.008084740904017186, 1], [0.031705469301826834, 1], [0.0546302027474998, 1], [0.014808432542717234, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.01437183571080679, 4], [0.00431735361566034, 1], [0.0, 0], [0.05484239999832753, 3], [0.04491759060546081, 3], [0.18828544208446496, 3], [1.0, 22], [0.06429527812949994, 2], [0.04221292633606971, 4]], [[0.0, 0], [0.0, 0], [0.0, 0], [0.00018822731354443698, 1], [2.347429117282811e-05, 1], [0.0, 0], [0.012861813637128133, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.00011202949101877801, 1], [0.0, 0], [0.0, 0], [0.0026965131583056297, 1], [0.006365332254288743, 5], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.00029988255581130476, 1], [0.16116356549438082, 1], [0.0004289760157028183, 1], [0.0, 0], [0.06878768377049191, 5], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0945372699451003, 1], [0.0, 0], [0.08779349388013398, 1], [0.0, 0], [0.007912892888665144, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.00945062059169852, 3], [0.04469607225140694, 1], [0.0010730602771333662, 1], [0.0008796637364513128, 2], [0.00497936605641448, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.06207762853796195, 1], [0.016989615322438187, 9], [0.0, 0], [0.0, 0], [0.0, 0], [0.1782630135821206, 1], [0.0025872639272902275, 4], [0.0, 0], [0.0013204445873728585, 1], [0.09599733500546148, 2], [0.0, 0], [0.003161355905982341, 3], [0.0, 0], [0.0, 0], [0.0, 0], [0.0016932596421780552, 4], [0.12277955682638494, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.3556342525145887, 1], [0.0010876843418038634, 2], [0.0, 0], [0.0, 0], [0.1247468838524884, 2], [0.006154982701162679, 6], [0.008208323843919407, 3], [0.0038473569260636577, 2], [0.0, 0], [0.0022656923270095238, 1], [0.0, 0], [0.07438500579011965, 2], [0.0013459294114826896, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0033084673066888777, 1], [0.0007608331116930099, 1], [0.00024388889524274332, 1], [0.0, 0], [0.01889217922052189, 1], [0.0, 0], [0.02730466120239496, 3], [0.0, 0], [0.0, 0], [0.001955368426994351, 2], [0.06414151576998936, 1], [0.0, 0], [0.14080107201382086, 1], [0.024049385919362978, 1], [0.0, 0], [0.07077497359941942, 1], [0.0, 0], [0.0006430820485323685, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.020922814133647005, 2], [0.0, 0], [0.009439825946952753, 2], [0.02997880004616917, 1], [0.0, 0], [0.07620953713587592, 3], [0.051312388035481916, 1], [0.05473744573306155, 2], [0.10566526788986459, 1], [0.012077049920079725, 1], [0.002011546918083829, 1], [0.0, 0], [0.01644817444407394, 3], [0.0, 0], [0.03193877422954007, 3], [0.0, 0], [0.034476184479167796, 3], [0.01192804514810923, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.0016676566942065727, 1], [0.004688973606297307, 1], [0.0008393606283062712, 1], [0.008295825799065532, 1], [0.03490913159916837, 1], [0.22517165453649524, 4], [0.004505223629535381, 3], [0.1532083156483457, 9], [0.06429527812949994, 2], [1.0, 43], [0.07254436753789326, 7]], [[0.0016229534226449278, 4], [0.0, 0], [0.0, 0], [0.00038725529642613573, 1], [0.00048433123759422235, 1], [0.0012647859645890725, 1], [0.00016097718287082422, 1], [0.006463970991448339, 1], [0.0006893842188137602, 1], [0.00019977609946943018, 1], [0.000617547826806124, 1], [0.0038095292945079357, 1], [0.0008624770636198255, 2], [0.0049364427625699005, 2], [0.013318780164327996, 12], [0.0, 0], [3.245082410556392e-05, 1], [0.0, 0], [0.0024390310014786227, 2], [0.0, 0], [6.403407933779888e-05, 2], [0.000368642501629439, 1], [0.03023575047245557, 2], [0.00028984133147968977, 1], [0.0016437135259405058, 1], [0.04300170054280162, 3], [0.0, 0], [0.017342476997129104, 1], [0.0, 0], [0.00010234978442968044, 1], [7.02271876922834e-05, 1], [0.0, 0], [0.0006492492083172946, 2], [0.0061426436791408925, 1], [0.007430788836079014, 2], [0.01419650868508279, 5], [0.016556242691199118, 2], [2.3431685652622288e-05, 1], [0.009348002588588943, 6], [0.026046057306479076, 4], [0.0029500027771867175, 2], [0.0015627613147950604, 2], [0.00014078182965144835, 1], [0.000984300510681727, 1], [0.07186362805739469, 2], [0.0025636799147338075, 2], [0.008960685570234158, 2], [0.0, 0], [0.035731430943137195, 15], [0.010714994998594941, 4], [0.0, 0], [0.014076692405184471, 1], [0.04295450146672642, 5], [0.002132969526864034, 6], [0.00024116973397374236, 1], [0.0015524681115020654, 4], [0.0, 0], [0.0, 0], [0.0037387643274763476, 8], [0.00206058485366503, 1], [0.0004922499950020264, 1], [0.0005437346644413283, 1], [0.0006314048749140795, 9], [0.04735481800405453, 5], [0.001055756223850923, 4], [0.0037489297406878698, 2], [0.00042990583573550046, 1], [0.01236512470492661, 2], [0.01444477912211768, 3], [0.0, 0], [0.06838504119872668, 1], [0.0, 0], [0.010089333981885279, 9], [0.012804022300996493, 3], [0.012900511616977922, 4], [0.0, 0], [0.0, 0], [0.02595838830442802, 2], [0.0279117208530833, 1], [0.0, 0], [0.0, 0], [0.0005406453124842582, 1], [0.0, 0], [0.07479441638624541, 3], [0.00046301590542346043, 1], [0.024601469123262953, 3], [0.0022508246787423447, 1], [0.0022676177812982513, 1], [0.026064902916126797, 1], [0.030215266809111973, 3], [0.029594418609621184, 1], [0.0, 0], [0.004218924957711749, 6], [0.012590170517047729, 4], [0.00837359219704759, 1], [0.0, 0], [0.014635598826073506, 1], [0.0, 0], [0.007144638872980797, 1], [0.0, 0], [0.0019607166755994205, 1], [0.0006001540779327476, 1], [0.0032274743175395304, 3], [0.0013226095574016524, 3], [0.0, 0], [0.022426862041135587, 3], [0.0010072796726068975, 1], [0.007857464715769208, 1], [0.005610063934846062, 1], [0.013867301299581046, 3], [0.0, 0], [0.21330591813731098, 2], [0.0, 0], [0.0, 0], [0.0, 0], [0.05339746714013099, 2], [0.0008893014072414584, 2], [0.011487796181661972, 4], [0.015833155544939054, 4], [0.005458164259543997, 1], [0.0011324758004796723, 1], [0.022750634962849663, 1], [0.24164008955597766, 9], [0.002102028323076704, 1], [0.004064710216263817, 1], [0.026634365020902367, 1], [0.013934758727304694, 3], [0.02109741974517414, 1], [0.010198358957810854, 2], [0.016321980765532592, 5], [0.03199471483463757, 4], [0.02817745126604323, 1], [0.04802806479370085, 5], [0.024950659722411058, 9], [0.020388715370429064, 5], [0.04221292633606971, 4], [0.07254436753789326, 7], [1.0, 45]]]}
\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,6547 @@
+NAME: Acephate
+SCANNUMBER: 1161
+RETENTIONTIME: 1.232997
+PRECURSORMZ: 184.0194
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H10NO3PS
+INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
+INCHI: 
+SMILES: COP(=O)(N=C(O)C)SC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+90.09368	1128
+93.11512	1241
+95.10279	1118
+101.31465	1152
+102.90688	1322
+103.98039	1201
+112.01607	12289
+112.99994	38027
+115.00399	1634
+124.98121	922
+128.97701	9208
+132.57193	1350
+135.84808	1428
+142.99275	16419
+147.94205	1750
+173.5094	2353
+
+NAME: Carbaryl
+SCANNUMBER: 2257
+RETENTIONTIME: 5.259445
+PRECURSORMZ: 202.0863
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H11NO2
+INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1cccc2)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 1
+145.06491	1326147	"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"
+
+NAME: Dicrotophos
+SCANNUMBER: 1516
+RETENTIONTIME: 2.025499
+PRECURSORMZ: 238.0844
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H16NO5P
+INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+112.074	102027
+112.07591	9070987	"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	"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	"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	"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"
+
+NAME: Dimethoate
+SCANNUMBER: 1865
+RETENTIONTIME: 2.866696
+PRECURSORMZ: 230.0072
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO3PS2
+INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=S)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+88.0219	548446	"Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True"
+124.98233	183861	"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	"Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS"
+156.95422	80792	"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	"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	"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	"Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2"
+230.00722	497851	"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"
+
+NAME: Dimethomorph
+SCANNUMBER: 3852
+RETENTIONTIME: 7.060486
+PRECURSORMZ: 388.1316
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H22NO4Cl
+INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+114.05532	468862	"Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True"
+125.01571	886745	"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	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+155.0705	425164	"Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3"
+165.05519	15513399	"Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3"
+165.06543	350695
+195.08057	386226	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+215.0262	490061	"Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO"
+223.07544	702025	"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	"Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO"
+229.04225	216308	"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	"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	"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
+243.02142	891584	"Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2"
+257.03726	578874	"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
+266.0943	358273	"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
+273.06772	3866006	"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
+301.06311	4060551	"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"
+
+NAME: Methamidophos
+SCANNUMBER: 1009
+RETENTIONTIME: 1.153307
+PRECURSORMZ: 142.0089
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C2H8NO2PS
+INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
+INCHI: 
+SMILES: COP(=O)(SC)N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+98.00042	37721
+109.98272	71172	"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
+127.99321	75837	"Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"
+
+NAME: Mevinphos
+SCANNUMBER: 1924
+RETENTIONTIME: 2.876307
+PRECURSORMZ: 225.0525
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H13O6P
+INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+99.04416	295529	"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	"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	"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	"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"
+
+NAME: Omethoate
+SCANNUMBER: 1246
+RETENTIONTIME: 1.33423
+PRECURSORMZ: 214.0303
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C5H12NO4PS
+INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(CSP(=O)(OC)OC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+104.01654	86844	"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	"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	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+128.97701	47970	"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	"Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"
+
+NAME: Temephos
+SCANNUMBER: 5447
+RETENTIONTIME: 7.736881
+PRECURSORMZ: 466.9978
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H20O6P2S3
+INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+124.98233	218400	"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	"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	"Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P"
+139.02167	79978	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05467	105470	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.95975	428071	"Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2"
+142.99275	7482486	"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	"Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2"
+157.00861	365474	"Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS"
+171.02641	502869	"Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S"
+172.03448	151150
+183.02695	176056	"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
+187.02121	240339	"Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS"
+199.02151	245544	"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
+201.03729	198527	"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	"Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S"
+215.01689	538632	"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	"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	"Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS"
+219.02972	94609	"Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5"
+230.99336	108101	"Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2"
+232.03233	244260
+233.00958	88058	"Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3"
+247.02538	224924	"Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3"
+248.03291	127038
+261.98486	132283
+262.99268	185876	"Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS"
+264.00052	186556
+278.98856	208891	"Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS"
+293.00336	81563	"Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS"
+293.99384	84250
+294.96494	87413	"Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2"
+296.99844	481380	"Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS"
+298.0065	151600
+311.01453	119733	"Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3"
+313.01282	181581	"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
+341.00787	2218540	"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
+356.03104	227870
+357.03922	75786	"Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"
+387.9765	125383
+
+NAME: Trichlorfon
+SCANNUMBER: 1625
+RETENTIONTIME: 2.242985
+PRECURSORMZ: 256.9308
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C4H8O4Cl3P
+INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
+INCHI: 
+SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+93.01007	104589
+97.00512	72293	"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	"Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P"
+127.01563	3150219	"Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"
+
+NAME: Vamidothion
+SCANNUMBER: 2002
+RETENTIONTIME: 2.914602
+PRECURSORMZ: 288.0491
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H18NO4PS2
+INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
+INCHI: 
+SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+118.03215	464396	"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	"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	"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"
+
+NAME: Aldicarb sulfone
+SCANNUMBER: 1209
+RETENTIONTIME: 1.483623
+PRECURSORMZ: 223.075
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+86.06018	763151	"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	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782	16624	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964	11931
+148.04301	1170924	"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	"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
+223.06381	99297
+223.07454	90546	"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"
+
+NAME: Benfuracarb
+SCANNUMBER: 4766
+RETENTIONTIME: 7.163228
+PRECURSORMZ: 411.1956
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H30N2O5S
+INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+90.03748	30498	"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	"Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS"
+109.02874	31641	"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	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+112.07591	44046	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.07085	30236	"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	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+133.0649	58728	"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	"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	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+144.05734	107852
+149.04198	61180	"Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S"
+153.0369	175741	"Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS"
+158.11797	70456	"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	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676	971826	"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	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05246	131346	"Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS"
+171.0114	23364	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709	172641	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+195.04765	2265269	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+NAME: Butoxycarboxim
+SCANNUMBER: 1209
+RETENTIONTIME: 1.483623
+PRECURSORMZ: 223.075
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N2O4S
+INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
+INCHI: 
+SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+86.06018	763151	"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	"Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS"
+120.04782	16624	"Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS"
+148.03964	11931
+148.04301	1170924	"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	"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
+223.06381	99297
+223.07454	90546	"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"
+
+NAME: Furathiocarb
+SCANNUMBER: 4928
+RETENTIONTIME: 7.19165
+PRECURSORMZ: 383.1642
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H26N2O5S
+INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+87.02665	170322	"Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S"
+90.03748	426298	"Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS"
+91.05442	232061	"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	"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	"Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S"
+105.0702	848188	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936	404555	"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	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+109.02874	370826	"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	"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	"Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O"
+115.05464	651489	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06246	367386	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.07032	300497	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07793	135317
+121.06524	216247	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.03665	593314	"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	"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	"Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS"
+131.04935	572523	"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	"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
+134.07285	254631	"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	"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	"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	"Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS"
+139.05775	475631	"Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S"
+143.04967	427124	"Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O"
+144.05734	1163702
+145.0649	273080	"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	"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	"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	"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	"Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS"
+149.04247	1446405	"Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S"
+149.06004	3536863	"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	"Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S"
+153.0374	1282857	"Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS"
+161.06012	1492726	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.0676	9461931	"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	"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	"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	"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	"Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S"
+167.05304	10929155	"Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS"
+171.0114	128914	"Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S"
+177.03709	3978125	"Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS"
+180.02414	213051
+195.04765	11849349	"Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"
+
+NAME: Methabenzthiazuron
+SCANNUMBER: 3333
+RETENTIONTIME: 6.711947
+PRECURSORMZ: 222.0702
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N3OS
+INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+92.0498	456372	"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	"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
+124.02193	2568680	"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
+150.02492	9399192
+163.03316	152108	"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	"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"
+
+NAME: Tebuthiuron
+SCANNUMBER: 1984
+RETENTIONTIME: 4.241355
+PRECURSORMZ: 229.1121
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H16N4OS
+INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+88.0219	230604	"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	"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	"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	"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	"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	"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	"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
+172.09081	12592908	"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"
+
+NAME: Thidiazuron
+SCANNUMBER: 2185
+RETENTIONTIME: 4.909884
+PRECURSORMZ: 221.0497
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H8N4OS
+INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1cnns1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+92.04957	154355	"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
+95.04929	172328	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.0123	2547264	"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	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	76344	"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	"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"
+
+NAME: Ethiofencarb
+SCANNUMBER: 2307
+RETENTIONTIME: 5.074083
+PRECURSORMZ: 226.09
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCSCc1ccccc1OC(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+95.04929	42106	"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
+107.04936	243964	"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	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+134.0966	5759	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+147.93529	2678
+
+NAME: Methiocarb
+SCANNUMBER: 2724
+RETENTIONTIME: 6.352629
+PRECURSORMZ: 226.0899
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2S
+INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+121.06488	799606	"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	"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	"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	"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"
+
+NAME: Carbofuran
+SCANNUMBER: 1753
+RETENTIONTIME: 4.14677
+PRECURSORMZ: 222.1128
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO3
+INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+91.05442	804154	"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	"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	"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
+111.04436	105844	"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	"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	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.04434	10121862	"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	"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	"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"
+
+NAME: Chloroxuron
+SCANNUMBER: 4866
+RETENTIONTIME: 6.824893
+PRECURSORMZ: 291.09
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N2O2Cl
+INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+94.04169	27706	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+98.99973	58512	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+106.06546	243512	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+118.06519	562204	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.07315	45536	"Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N"
+120.081	78773	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+126.99488	83528	"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	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.01042	87060	"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	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.0649	99810	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033	24021	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+147.06796	35662	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+149.01559	36207	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+152.00261	21619
+154.06534	101982	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	198243	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07309	108829	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+163.03091	1196885	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+163.08679	138657	"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
+168.05711	61850
+173.50755	33783
+175.03131	42262	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+182.05989	34322	"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	"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	"Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN"
+191.02574	49125	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+211.06313	28451	"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	"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	"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
+246.03224	40845	"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
+
+NAME: Chlortoluron
+SCANNUMBER: 2586
+RETENTIONTIME: 5.193264
+PRECURSORMZ: 213.0795
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13N2OCl
+INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+89.03883	57032	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461	17062	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+98.99973	31149	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+104.04956	355337	"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	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.05748	49060	"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	"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	"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	"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	"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	"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	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+168.02145	83345	"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"
+
+NAME: Cycluron
+SCANNUMBER: 2273
+RETENTIONTIME: 5.00998
+PRECURSORMZ: 199.1809
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H22N2O
+INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=NC1CCCCCCC1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+89.07108	1303776	"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	"Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"
+147.92079	14411
+147.93768	15209
+
+NAME: Diethofencarb
+SCANNUMBER: 3582
+RETENTIONTIME: 6.124817
+PRECURSORMZ: 268.1547
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H21NO4
+INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+152.07103	98482	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Diflubenzuron
+SCANNUMBER: 5619
+RETENTIONTIME: 6.959446
+PRECURSORMZ: 311.0396
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9N2O2ClF2
+INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+141.01498	340685	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
+158.04167	9035608	"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	"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"
+
+NAME: Diuron
+SCANNUMBER: 3192
+RETENTIONTIME: 5.711479
+PRECURSORMZ: 233.0248
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2OCl2
+INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+123.99487	30141	"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	"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	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+151.03258	25890
+152.99777	66942
+159.97182	940217	"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	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+187.96654	38425	"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"
+
+NAME: Dioxacarb
+SCANNUMBER: 1320
+RETENTIONTIME: 2.808769
+PRECURSORMZ: 224.092
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C1OCCO1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+95.04929	26554	"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	"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	"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	"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
+224.12801	18664
+
+NAME: Bendiocarb
+SCANNUMBER: 1667
+RETENTIONTIME: 4.036841
+PRECURSORMZ: 224.092
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H13NO4
+INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+109.02843	576717	"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	"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	"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
+
+NAME: Fenobucarb
+SCANNUMBER: 2735
+RETENTIONTIME: 5.279047
+PRECURSORMZ: 208.1339
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
+INCHI: 
+SMILES: CCC(c1ccccc1OC(=NC)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+95.04929	2304002	"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	"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	"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	"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
+
+NAME: Flufenoxuron
+SCANNUMBER: 7794
+RETENTIONTIME: 7.258582
+PRECURSORMZ: 489.044
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H11N2O3ClF6
+INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+140.03102	198040	"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	"Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O"
+141.02489	125031
+158.04167	5469943	"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	"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
+328.76389	301405
+407.68225	401379
+409.68002	103253
+
+NAME: Fluometuron
+SCANNUMBER: 1879
+RETENTIONTIME: 4.295248
+PRECURSORMZ: 233.0903
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N2OF3
+INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+133.02617	72647	"Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3"
+140.03056	412576	"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	"Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2"
+145.02599	1001995	"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
+160.03375	16242
+160.037	1435798	"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	"Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O"
+168.02554	576288	"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	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+173.50755	34131
+178.04784	113811	"Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO"
+188.03226	109696	"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	"Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"
+
+NAME: Forchlorfenuron
+SCANNUMBER: 3521
+RETENTIONTIME: 6.068144
+PRECURSORMZ: 248.0593
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10N3OCl
+INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+93.04498	1144138	"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	"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	"Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O"
+129.02182	20609304	"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
+155.00107	2962225	"Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"
+
+NAME: 3-Hydroxycarbofuran
+SCANNUMBER: 1109
+RETENTIONTIME: 2.534817
+PRECURSORMZ: 238.1075
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H15NO4
+INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+135.08051	61121	"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	"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	"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	"Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4"
+208.95668	38515
+220.09669	446913	"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	"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"
+
+NAME: Indoxacarb
+SCANNUMBER: 7519
+RETENTIONTIME: 7.23968
+PRECURSORMZ: 528.0795
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O7ClF3
+INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
+INCHI: 
+SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 38
+104.04956	303700	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+127.04175	99545	"Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N"
+128.06201	117126	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+132.04463	290691	"Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO"
+134.0237	264912	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+137.0152	94534	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+142.06526	75186	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+149.01559	214826	"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	"Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN"
+155.06065	232073	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+160.05058	254333	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
+162.01057	1521152	"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	"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	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+164.02652	208730	"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	"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	"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	"Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3"
+174.99464	101678	"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	"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	"Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O"
+179.02611	358184	"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	"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	"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	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+190.00526	1446936	"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	"Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6"
+194.03688	93119	"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	"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	"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	"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	"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	"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	"Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5"
+217.01668	489943	"Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O"
+218.04218	536326	"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	"Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O"
+223.01553	87858	"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"
+
+NAME: Iprovalicarb
+SCANNUMBER: 3798
+RETENTIONTIME: 6.291288
+PRECURSORMZ: 321.218
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+116.07085	2061421	"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	"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	"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	"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	"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	"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	"Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3"
+203.13902	3619220	"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	"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"
+
+NAME: Isoproturon
+SCANNUMBER: 2221
+RETENTIONTIME: 4.953308
+PRECURSORMZ: 207.1494
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O
+INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+91.05442	804905	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04957	254047	"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	"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	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519	63492
+95.04929	164116	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439	51947	"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	"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	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.06991	101627	"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	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.08415	19657
+107.08563	575392	"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	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	34575	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05431	109513	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06998	312366	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519	123299	"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	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+119.07315	606574	"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	"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	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+134.0966	1730390	"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	"Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O"
+147.0919	129941	"Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2"
+162.09142	42617	"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	"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"
+
+NAME: Linuron
+SCANNUMBER: 3991
+RETENTIONTIME: 6.428301
+PRECURSORMZ: 249.0202
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N2O2Cl2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+123.99524	160993	"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	"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	"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	"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	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96875	42332
+142.00574	58394	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
+153.02165	907640	"Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2"
+154.02942	31975
+159.97182	1453641	"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	"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	"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	"Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O"
+173.98759	32777	"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	"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
+216.99352	182540	"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"
+
+NAME: Metobromuron
+SCANNUMBER: 2948
+RETENTIONTIME: 5.555997
+PRECURSORMZ: 259.0081
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Br
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+90.03403	60649	"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	"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	"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	"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	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+119.0606	1438162	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829	52547
+131.06062	84354	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+142.94916	1281698	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+147.05553	745419	"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
+169.95995	3654354	"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
+183.97557	70285	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
+226.98169	352678	"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"
+
+NAME: Monolinuron
+SCANNUMBER: 2345
+RETENTIONTIME: 5.086284
+PRECURSORMZ: 215.0587
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11N2O2Cl
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+90.03403	245033	"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	"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	"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	"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	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.00744	171810
+119.0606	1725493	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.06829	76212
+126.01085	4292995	"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	"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	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+140.02657	95768	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+141.02174	52283	"Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2"
+147.05553	873918	"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
+183.03224	448058	"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"
+
+NAME: Fenoxycarb
+SCANNUMBER: 6056
+RETENTIONTIME: 7.007411
+PRECURSORMZ: 302.1392
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+88.03963	3398675	"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	"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	"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	"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"
+
+NAME: Fenuron
+SCANNUMBER: 1173
+RETENTIONTIME: 2.603287
+PRECURSORMZ: 165.1026
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H12N2O
+INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+90.94795	13666
+92.04957	465012	"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	"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
+95.04929	620773	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+104.96333	7099
+105.04477	391134	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	89335	"Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"
+
+NAME: Isoprocarb
+SCANNUMBER: 2001
+RETENTIONTIME: 4.552796
+PRECURSORMZ: 194.1181
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+95.04929	1741248	"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	"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	"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	"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"
+
+NAME: Pyraclostrobin
+SCANNUMBER: 8910
+RETENTIONTIME: 7.421628
+PRECURSORMZ: 388.107
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18N3O4Cl
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+162.0554	983545	"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	"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	"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	"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
+296.05969	5986147	"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	"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
+356.08151	2958382	"Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3"
+357.08807	317478
+388.10776	6476718	"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"
+
+NAME: Siduron_1
+SCANNUMBER: 3358
+RETENTIONTIME: 5.922128
+PRECURSORMZ: 233.1652
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20N2O
+INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+92.0498	933541	"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	"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	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134	599721	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04506	1075144	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	1602718	"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	"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"
+
+NAME: Siduron_2
+SCANNUMBER: 3451
+RETENTIONTIME: 6.048454
+PRECURSORMZ: 233.1654
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H20N2O
+INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+92.04957	227079	"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	"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
+95.04929	491391	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+97.10134	147324	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+105.04477	331107	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+120.04464	414038	"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	"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"
+
+NAME: Thiobencarb
+SCANNUMBER: 6489
+RETENTIONTIME: 7.094566
+PRECURSORMZ: 258.0717
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16NOClS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+89.03883	1114558	"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	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+125.01533	28327212	"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"
+
+NAME: Triflumuron
+SCANNUMBER: 5946
+RETENTIONTIME: 6.978649
+PRECURSORMZ: 359.0412
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H10N2O3ClF3
+INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+113.01541	658622	"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	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+138.011	140957	"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	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.00452	474854
+156.02116	3353307	"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	"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"
+
+NAME: Propham
+SCANNUMBER: 3629
+RETENTIONTIME: 6.134321
+PRECURSORMZ: 180.1022
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(OC(=Nc1ccccc1)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+91.05442	8291	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.0575	2806	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.04461	67785	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+97.02845	206258
+105.0335	4841
+105.04477	6538
+106.02882	185730	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+109.02843	2611	"Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2"
+117.0574	2236	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+124.03935	187312	"Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2"
+134.0237	14609	"Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"
+152.0343	3135
+
+NAME: Propoxur
+SCANNUMBER: 1562
+RETENTIONTIME: 3.894733
+PRECURSORMZ: 210.1129
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccccc1OC(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+93.03366	11976	"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	"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	"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	"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
+210.11256	38244	"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"
+
+NAME: Neburon
+SCANNUMBER: 4942
+RETENTIONTIME: 6.834164
+PRECURSORMZ: 275.0721
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2OCl2
+INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+88.11217	614563
+114.09161	31817	"Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO"
+123.99487	30163	"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	"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	"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	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+152.99777	149347
+159.97182	1502459	"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	"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	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+173.50816	20256
+187.96652	106090	"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"
+
+NAME: Pirimicarb
+SCANNUMBER: 1410
+RETENTIONTIME: 2.886323
+PRECURSORMZ: 239.1508
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+85.07622	1062158	"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
+109.07641	1234692	"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	"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
+137.07117	726268	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
+138.0789	659866
+139.08681	37108	"Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O"
+150.10287	446134	"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	"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	"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
+168.11327	14402	"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	"Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O"
+182.12914	1046026	"Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O"
+195.16029	68565	"Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"
+
+NAME: Promecarb
+SCANNUMBER: 3089
+RETENTIONTIME: 5.65392
+PRECURSORMZ: 208.1339
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H17NO2
+INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+109.0651	1911986	"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	"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	"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"
+
+NAME: Ametryn
+SCANNUMBER: 2984
+RETENTIONTIME: 4.38309
+PRECURSORMZ: 228.1282
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H17N5S
+INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+85.05116	494786	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	2410460	"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
+96.05572	4102907	"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	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	527391	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+113.08218	433234	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Azoxystrobin
+SCANNUMBER: 7002
+RETENTIONTIME: 6.9269
+PRECURSORMZ: 404.1249
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H17N3O5
+INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 46
+120.04499	298934	"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	"Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2"
+130.0406	263606	"Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3"
+133.05293	386291	"Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO"
+134.06076	1413032	"Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO"
+141.04556	164042	"Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2"
+143.06114	793237	"Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2"
+145.02927	438571	"Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2"
+145.0527	469026	"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	"Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2"
+156.04523	1265874	"Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO"
+169.04019	657911	"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
+171.03239	360415
+171.05582	571918	"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	"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
+177.05542	349400	"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
+182.0724	305597	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+183.05617	4029271	"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	"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	"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
+201.06636	510108	"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
+210.0668	342264	"Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O"
+211.05078	355209	"Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2"
+216.06657	1168439	"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
+272.0834	1282380	"Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O"
+273.06769	795436	"Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2"
+273.0907	1168355	"Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2"
+274.07443	221912
+275.08304	260482	"Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2"
+287.08322	453884	"Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2"
+288.06744	172169	"Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3"
+300.07855	1244681	"Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2"
+301.08551	3241347	"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	"Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2"
+315.10245	205186	"Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3"
+316.10916	292099	"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	"Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3"
+329.08087	15964814	"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	"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	"Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"
+
+NAME: Benalaxyl
+SCANNUMBER: 7850
+RETENTIONTIME: 7.079875
+PRECURSORMZ: 326.1756
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+91.05441	11560916	"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	"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	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+120.081	385637	"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	"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	"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	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+148.11217	23207426	"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"
+
+NAME: Boscalid
+SCANNUMBER: 6328
+RETENTIONTIME: 6.811709
+PRECURSORMZ: 343.0408
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12N2OCl2
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+96.04461	588528	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+111.99506	131288	"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
+114.01087	183518	"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	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
+139.99011	1220289	"Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO"
+152.06248	66998
+216.08105	60699	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+227.07349	93814
+228.08148	96430	"Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N"
+229.08876	93365
+230.03716	77307	"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	"Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN"
+242.08464	181011
+243.09259	680474	"Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2"
+244.09969	317520
+253.07672	424600	"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
+264.05807	118437	"Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN"
+270.07944	187992
+271.08762	5868577	"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
+279.0686	68522	"Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2"
+289.05276	1245064	"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	"Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O"
+306.05643	72921
+307.06335	2958245	"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"
+
+NAME: Carbetamide
+SCANNUMBER: 2756
+RETENTIONTIME: 3.923062
+PRECURSORMZ: 237.1238
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16N2O3
+INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
+INCHI: 
+SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+85.07622	86855	"Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2"
+100.07591	86451	"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	"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	"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
+138.05496	54640	"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	"Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3"
+164.0705	45687	"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	"Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3"
+237.07993	102575
+237.09068	314588
+237.12401	187935	"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"
+
+NAME: Carfentrazone ethyl
+SCANNUMBER: 6914
+RETENTIONTIME: 6.898515
+PRECURSORMZ: 412.045
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H14N3O3Cl2F3
+INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
+INCHI: 
+SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 75
+87.03558	102938	"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	"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	"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	"Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2"
+168.98535	256214	"Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3"
+169.00954	280404	"Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2"
+169.99326	139258	"Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN"
+176.0387	59605	"Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3"
+176.96758	2472383	"Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2"
+183.0123	267100	"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	"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	"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	"Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2"
+195.99637	326492	"Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3"
+197.00471	52605	"Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3"
+201.9623	154634	"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	"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	"Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3"
+206.02895	92544	"Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3"
+207.03662	171674	"Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O"
+209.02803	384802	"Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2"
+209.99982	113563	"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	"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	"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	"Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2"
+214.01096	51013	"Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2"
+215.02534	55407	"Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2"
+220.9915	95557	"Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O"
+221.97609	58129	"Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3"
+222.00006	181469	"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	"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	"Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2"
+226.03568	99992	"Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3"
+227.98999	56867	"Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3"
+228.9734	154659	"Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2"
+228.99759	849754	"Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O"
+229.9576	291454	"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	"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	"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	"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	"Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2"
+233.99303	64478	"Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO"
+236.01566	50291	"Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3"
+239.00291	79639	"Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3"
+240.99757	4112806	"Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O"
+242.00581	1279056	"Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3"
+246.98367	100821	"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	"Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O"
+248.9865	48588	"Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2"
+249.9944	112801	"Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O"
+251.02658	84213	"Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3"
+252.03403	720952	"Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N"
+256.96869	464576	"Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2"
+257.95212	120792	"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	"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	"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	"Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2"
+268.99277	70677	"Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO"
+270.00082	107703	"Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O"
+270.98462	439596	"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	"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	"Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2"
+280.02945	127558	"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	"Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN"
+284.96323	117220	"Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2"
+288.01102	1894072	"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	"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	"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	"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	"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	"Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3"
+318.00153	484008	"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	"Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO"
+338.00775	410316	"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	"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"
+
+NAME: Chlorantraniliprole
+SCANNUMBER: 5260
+RETENTIONTIME: 6.589343
+PRECURSORMZ: 481.9785
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14N5O2BrCl2
+INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+283.92297	5735542	"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	"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	"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	"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"
+
+NAME: Clofentezine
+SCANNUMBER: 9818
+RETENTIONTIME: 7.397017
+PRECURSORMZ: 303.0207
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8N4Cl2
+INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+92.0498	44376	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+102.03414	382179	"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
+130.04021	2783936	"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	"Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"
+
+NAME: Cyprodinil
+SCANNUMBER: 5584
+RETENTIONTIME: 6.669806
+PRECURSORMZ: 226.1346
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3
+INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 68
+89.03882	250501	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05441	2917894	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0498	1832571	"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	"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	"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	"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
+104.04984	578815	"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	"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	"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	"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
+108.08108	5293585	"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	"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
+115.0543	340655	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	1136768	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	936588	"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	"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	"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	"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	"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
+130.06528	192669	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062	1377516	"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
+133.07642	3211678	"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
+142.06525	584454	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	1778669	"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	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+144.05594	191195	"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	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.07616	882365	"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
+156.06825	169085	"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	"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	"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	"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	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.06058	287846	"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
+168.06824	523675	"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	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.07619	575896	"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
+171.09184	238779	"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	"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	"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	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944	619682
+183.09206	583441	"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	"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	"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
+193.07642	1237200	"Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2"
+194.08405	2240403
+196.08698	270421	"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
+198.10313	664506	"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
+207.0918	1191559	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.10004	666594
+209.10754	1644491	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
+210.10275	4134248	"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
+224.1181	912227	"Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3"
+226.13422	16374867	"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"
+
+NAME: Cyromazine_1
+SCANNUMBER: 614
+RETENTIONTIME: 0.7250975
+PRECURSORMZ: 167.1043
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+85.05116	569181	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Cyromazine_2
+SCANNUMBER: 946
+RETENTIONTIME: 1.057777
+PRECURSORMZ: 167.1043
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H10N6
+INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
+INCHI: 
+SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+85.05095	323769
+100.08693	5287
+108.05576	223896	"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	"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	"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	"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	"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	"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	"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	"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
+167.10403	33800	"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"
+
+NAME: Dimoxystrobin
+SCANNUMBER: 7508
+RETENTIONTIME: 7.042906
+PRECURSORMZ: 327.1716
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H22N2O3
+INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+89.03882	267042	"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	"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
+106.06546	63219	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+116.0497	4287725	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	207058	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553	62777	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.06523	72575	"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	"Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N"
+122.09238	613096
+134.06033	559976	"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	"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	"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	"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
+149.11572	1649040
+178.0778	129475	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+180.08119	207313	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+193.10162	104706	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.09711	110382	"Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N"
+195.10469	223024	"Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N"
+221.09647	105352	"Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O"
+222.09152	46935	"Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"
+222.10396	66419
+223.09956	719508
+
+NAME: Fenazaquin
+SCANNUMBER: 11226
+RETENTIONTIME: 7.977267
+PRECURSORMZ: 307.1813
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H22N2O
+INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+91.05441	199112	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Fenhexamid
+SCANNUMBER: 5614
+RETENTIONTIME: 6.679342
+PRECURSORMZ: 302.0717
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17NO2Cl2
+INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+95.01299	111399	"Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2"
+97.10134	4001007	"Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True"
+142.00574	470488	"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	"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	"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	"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"
+
+NAME: Fenpyroximate
+SCANNUMBER: 10879
+RETENTIONTIME: 7.825895
+PRECURSORMZ: 422.2081
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H27N3O4
+INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 90
+91.04206	117996	"Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N"
+91.05465	106024	"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	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+93.05774	260654	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+94.04169	108699	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953	62385	"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	"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	"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	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+106.06546	218843	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.02439	77423	"Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O"
+107.04966	430579	"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	"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	"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	"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
+113.07121	165810	"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	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.06553	207059	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+121.0638	98676
+121.07632	211577	"Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2"
+122.07175	1015735	"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	"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	"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	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+130.06567	646047	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.06102	64470	"Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2"
+131.07352	162979	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504	124496	"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
+135.04469	1656891	"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	"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
+138.06671	5569473	"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	"Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2"
+141.05769	86459	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.05298	63910
+142.0657	196862	"Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N"
+143.06068	233150	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+143.07355	214610	"Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N"
+144.0448	925002	"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	"Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2"
+144.08099	258802	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0527	116335	"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	"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	"Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2"
+146.06033	143788	"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	"Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2"
+155.04976	327910	"Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O"
+155.06065	279544	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06877	75745	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.05295	67758
+157.0614	631707	"Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3"
+157.0762	440265	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+158.06033	63862	"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	"Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2"
+159.06828	1092296	"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	"Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2"
+160.07613	68662	"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	"Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2"
+170.06049	475510	"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
+171.05582	124587	"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	"Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2"
+172.07626	63322	"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	"Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3"
+173.07166	613565	"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	"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	"Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3"
+183.0555	60224	"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	"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	"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	"Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3"
+187.08711	307005	"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
+188.08208	68182	"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	"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	"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	"Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O"
+198.07919	265419
+199.07426	148687
+199.08707	368116	"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	"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	"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	"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	"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
+230.09335	285190	"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
+366.14682	271014	"Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"
+
+NAME: Flonicamid
+SCANNUMBER: 1609
+RETENTIONTIME: 1.603478
+PRECURSORMZ: 230.054
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6N3OF3
+INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+98.04052	1513015	"Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN"
+101.01998	130358	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+126.03515	270418	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+128.0309	1130827	"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
+134.04785	187862
+135.03584	106359	"Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2"
+136.04333	85854
+140.03102	72212	"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	"Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO"
+146.02148	1739781	"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
+148.03722	5717933	"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	"Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O"
+155.04199	750642	"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	"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	"Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO"
+174.01654	1374723	"Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO"
+175.0481	152887	"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	"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	"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	"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"
+
+NAME: Fluoxastrobin
+SCANNUMBER: 7721
+RETENTIONTIME: 7.061409
+PRECURSORMZ: 459.0882
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H16N4O5ClF
+INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 85
+90.03426	262008	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+93.0339	81235	"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	"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	"Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N"
+105.04505	96553	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+106.02911	119639	"Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO"
+111.04436	132213	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.05279	109270	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.03689	143696	"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	"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	"Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN"
+129.01041	330269	"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	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.02905	326516	"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	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+132.04463	118853	"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	"Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN"
+138.011	2207225	"Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN"
+138.99483	184424	"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	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+144.03229	102927	"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	"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	"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	"Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2"
+154.04019	85122	"Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3"
+157.04028	88434	"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	"Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2"
+160.02722	141264	"Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O"
+160.04352	103289
+161.03488	323066	"Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2"
+162.03548	140596	"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	"Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O"
+162.0554	114359	"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	"Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2"
+163.05046	168483	"Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2"
+164.03441	768408	"Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3"
+168.00159	464518	"Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN"
+170.03549	190735	"Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O"
+175.03069	390492	"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	"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	"Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2"
+179.00104	397625	"Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O"
+183.99632	171687	"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	"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
+189.04591	91704	"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
+191.02574	180590	"Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO"
+202.04166	121581	"Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN"
+205.04123	347646	"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	"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	"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	"Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O"
+216.05721	78878	"Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN"
+218.03612	98376	"Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2"
+223.00748	102872	"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	"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	"Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2"
+228.04449	112509	"Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO"
+229.02827	136264	"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	"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	"Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO"
+241.05283	128789	"Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2"
+244.05261	88750	"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	"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	"Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O"
+252.06947	77596	"Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3"
+255.03178	103007	"Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O"
+257.04721	91609	"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	"Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2"
+274.06223	117152	"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	"Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4"
+278.07285	221625	"Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN"
+279.05734	137186	"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	"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	"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	"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	"Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2"
+315.03339	303129	"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	"Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO"
+331.0636	304000	"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	"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	"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	"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	"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"
+
+NAME: Flutolanil
+SCANNUMBER: 3979
+RETENTIONTIME: 6.193638
+PRECURSORMZ: 324.1214
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H16NO2F3
+INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+111.04436	4020810	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+121.03985	3392917
+130.02905	2402830	"Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO"
+145.02599	877135	"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	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+173.02094	3306207	"Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O"
+194.0601	203214	"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	"Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO"
+222.05511	217155	"Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2"
+242.05533	161728
+242.06139	15929322	"Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2"
+262.06796	878870	"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"
+
+NAME: Furalaxyl
+SCANNUMBER: 3970
+RETENTIONTIME: 6.193638
+PRECURSORMZ: 302.1392
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO4
+INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
+INCHI: 
+SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 1
+95.01299	22120298	"Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"
+
+NAME: Imazalil
+SCANNUMBER: 2732
+RETENTIONTIME: 3.913752
+PRECURSORMZ: 297.0566
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14N2OCl2
+INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
+INCHI: 
+SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+102.04659	83349	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+109.0761	370634	"Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2"
+122.99966	169161	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+129.07021	173674	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+137.01562	175055	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.02319	151710
+141.0703	676682	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.01559	103927	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	201572
+158.97626	8128112	"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
+172.99223	1736974	"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	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.0387	901695
+186.97179	139839	"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	"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	"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"
+
+NAME: Imidacloprid
+SCANNUMBER: 2109
+RETENTIONTIME: 3.079668
+PRECURSORMZ: 256.0602
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10N5O2Cl
+INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+99.05553	45726	"Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O"
+105.04505	49039	"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	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.06065	64812	"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	"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
+119.06059	69901	"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	"Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3"
+126.01085	269914	"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	"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	"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	"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	"Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3"
+133.06364	158210
+133.076	126641	"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	"Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3"
+141.02173	133666	"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
+146.0717	317182	"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	"Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4"
+148.08702	165957	"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	"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	"Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4"
+159.07906	265140
+166.01717	43422	"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	"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	"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
+175.09782	2784924	"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	"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	"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	"Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O"
+194.04849	73037	"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
+209.05724	1316587
+209.05885	3531093	"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"
+
+NAME: Mandipropamid
+SCANNUMBER: 7168
+RETENTIONTIME: 6.964275
+PRECURSORMZ: 412.1314
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22NO4Cl
+INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
+INCHI: 
+SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+204.10207	530532	"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	"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	"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
+412.13226	2828841	"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"
+
+NAME: Mepanipyrim
+SCANNUMBER: 7089
+RETENTIONTIME: 6.936112
+PRECURSORMZ: 224.1185
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3
+INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 102
+89.03882	517274	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03403	2492239	"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	"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	"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	"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	"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
+94.06544	4247548	"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
+96.04461	836099
+104.04984	9863130	"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	"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	"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
+106.06546	21345988	"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	"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	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	1214108	"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	"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	"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	"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	"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	"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
+124.07606	570495
+128.04958	351035	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06239	268794	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.04503	342815	"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	"Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N"
+129.07021	809903	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.04021	505143	"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
+130.06528	631733	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.06062	6745162	"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
+139.05466	759207	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.08679	888214
+140.0497	2660486	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	432867	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525	4535240	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	6551342	"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	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+146.06033	239932
+146.0717	582762	"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
+149.07127	472905
+152.06248	907036
+153.06992	747588	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.06532	634466	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	477098	"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	"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	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+157.0762	689823	"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
+158.08434	241364	"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	"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
+165.05745	274138
+166.06538	1659086	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.06058	783829	"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
+168.06824	5290008	"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	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.06438	286507
+169.07619	592750	"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	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+178.06569	490619	"Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N"
+179.06082	272597	"Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2"
+179.07304	1573880
+180.08119	4503916	"Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N"
+181.07629	4276790	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+181.08871	558180
+182.08427	8178091	"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	"Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N"
+183.07944	1118528
+183.09206	3652070	"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	"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	"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
+190.06572	671329	"Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N"
+191.06046	256444	"Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2"
+191.07323	287427
+192.06876	5238670
+193.07642	340761	"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	"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
+195.09225	1664615	"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
+197.09528	319437
+197.10789	734438	"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	"Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2"
+206.08452	12079029
+207.0798	627312
+207.0918	5892684	"Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2"
+208.08714	6327165	"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
+209.09537	7619410
+221.09558	532629
+222.10307	5281894	"Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3"
+223.11121	2054946
+224.119	13923746	"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"
+
+NAME: Dinotefuran
+SCANNUMBER: 1471
+RETENTIONTIME: 1.502809
+PRECURSORMZ: 203.1141
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C7H14N4O3
+INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCC1COCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+87.07939	212770
+100.0872	147065	"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
+112.08705	103076	"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
+114.10273	536607	"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
+128.11842	69200	"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
+129.12611	128089
+157.12112	345152
+173.11627	46987
+203.11415	399504	"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"
+
+NAME: Metaflumizone
+SCANNUMBER: 8648
+RETENTIONTIME: 7.19479
+PRECURSORMZ: 507.1251
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H16N4O2F6
+INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+89.03882	112603	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N"
+191.07323	105042	"Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4"
+204.02695	55744	"Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2"
+218.08452	1276107
+219.09236	53088	"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	"Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO"
+221.05324	329863	"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	"Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3"
+238.06659	64784	"Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO"
+240.06252	447032	"Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO"
+245.07082	222043	"Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O"
+247.06392	273902	"Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2"
+247.06705	1414469	"Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2"
+260.0687	348712	"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	"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	"Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O"
+273.07617	78440	"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
+287.07932	2154516	"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
+330.08609	207585	"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"
+
+NAME: Metalaxyl
+SCANNUMBER: 3592
+RETENTIONTIME: 5.550616
+PRECURSORMZ: 280.1547
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H21NO4
+INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+91.05441	81742	"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	"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	"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	"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	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081	86040	"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	"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	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.0731	294735	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08089	1629425	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878	1053467	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+134.09659	2186175	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+144.08099	390383	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.08881	2412390	"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	"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
+148.11217	2255058	"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	"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	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+160.11201	8036024	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+162.12798	1800051	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+164.10716	139534	"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	"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	"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"
+
+NAME: Myclobutanil
+SCANNUMBER: 4181
+RETENTIONTIME: 6.259462
+PRECURSORMZ: 289.1221
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N4Cl
+INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+89.03882	46919	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.99973	29039	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+115.05431	84807	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06212	93918	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01308	47666
+125.01533	2894088	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+128.04958	45144	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+130.06528	66651	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+137.01562	42490	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+149.01559	47429	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.0106	90969	"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	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+153.06992	32172	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+164.02652	222253	"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	"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
+175.03131	41390	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+178.04208	93247	"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"
+
+NAME: Oxadixyl
+SCANNUMBER: 3029
+RETENTIONTIME: 4.402048
+PRECURSORMZ: 279.1344
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+102.05517	448694	"Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2"
+132.08089	139055	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08878	111093	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+160.07613	49235	"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	"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	"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	"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"
+
+NAME: Prochloraz
+SCANNUMBER: 7968
+RETENTIONTIME: 7.089308
+PRECURSORMZ: 376.0388
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H16N3O2Cl3
+INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+265.95453	2776909	"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	"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	"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"
+
+NAME: Prometon_1
+SCANNUMBER: 2214
+RETENTIONTIME: 3.185351
+PRECURSORMZ: 226.1667
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974	2776563	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665	1175450	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Prometon_2
+SCANNUMBER: 2376
+RETENTIONTIME: 3.288845
+PRECURSORMZ: 226.1663
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
+INCHI: 
+SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+97.03974	3296917	"Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O"
+99.06665	489124	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123	"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	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+114.06643	5615716	"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	"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	"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	"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
+138.07761	953215	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Pymetrozine
+SCANNUMBER: 1328
+RETENTIONTIME: 1.373368
+PRECURSORMZ: 218.1044
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H11N5O
+INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 2
+96.04461	383408	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+105.04506	15166273	"Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"
+
+NAME: Pyracarbolid
+SCANNUMBER: 3243
+RETENTIONTIME: 4.72542
+PRECURSORMZ: 218.1182
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15NO2
+INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+92.04956	222486
+95.04928	559755	"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	"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	"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
+107.04936	2653095	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+115.03907	949155
+125.05998	14590636	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+
+NAME: Pyrimethanil
+SCANNUMBER: 3684
+RETENTIONTIME: 5.598423
+PRECURSORMZ: 200.1186
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13N3
+INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 43
+91.05441	269141	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0498	1006183	"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	"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
+105.04505	538940	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.06065	6806452	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0497	189558	"Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N"
+117.0574	297627	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+118.05279	470418	"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	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.06059	1862863	"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
+129.07021	373721	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.06062	510426	"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	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+139.05466	180641	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.0497	332716	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	348146	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+142.06525	1271766	"Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N"
+143.06068	2584610	"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	"Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N"
+154.06532	150404	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06065	150810	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06825	358067	"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	"Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N"
+158.08434	235445	"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	"Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N"
+159.09198	1057014	"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	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.07332	885398
+168.06824	6869380	"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	"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
+181.07629	2021052	"Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2"
+182.08163	471666
+182.08427	7602030	"Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2"
+183.09206	8147444	"Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2"
+184.08679	232595	"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
+198.10313	499158	"Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3"
+199.11044	154902
+200.11862	13352280	"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"
+
+NAME: Pyriproxyfen
+SCANNUMBER: 10159
+RETENTIONTIME: 7.483148
+PRECURSORMZ: 322.1441
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19NO3
+INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
+INCHI: 
+SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+91.05465	1995486	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04953	2794273	"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	"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
+105.0702	2138528	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05464	2166874	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04944	13154060	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+128.06239	2789226	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	18069414	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+133.06531	2250340	"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	"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	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+153.07043	578116	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+155.06065	601649
+157.06509	3489445	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+170.07298	834102
+181.06517	682957	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+185.05991	13867037	"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
+194.07315	653455	"Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O"
+199.07576	804230	"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"
+
+NAME: Mepronil
+SCANNUMBER: 5448
+RETENTIONTIME: 6.63015
+PRECURSORMZ: 270.1492
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H19NO2
+INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+91.05465	4818532	"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	"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	"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	"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	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+119.04979	16405699	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+119.0592	353581
+136.03949	166339	"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"
+
+NAME: Spiroxamine_2
+SCANNUMBER: 3190
+RETENTIONTIME: 4.628222
+PRECURSORMZ: 298.2747
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+100.11219	10585697	"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	"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	"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	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+NAME: Tebufenpyrad
+SCANNUMBER: 8797
+RETENTIONTIME: 7.223254
+PRECURSORMZ: 334.1692
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+90.01088	682936	"Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True"
+91.05441	694638	"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	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08593	482744	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+117.02172	17275010	"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	"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	"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	"Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False"
+131.08559	179894	"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	"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	"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	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11679	8812113	"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	"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	"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	"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	"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"
+
+NAME: Terbumeton_1
+SCANNUMBER: 2214
+RETENTIONTIME: 3.185351
+PRECURSORMZ: 226.1667
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746	"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	"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	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643	4195590	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Terbumeton_2
+SCANNUMBER: 2376
+RETENTIONTIME: 3.288845
+PRECURSORMZ: 226.1663
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152	"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	"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	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	152844	"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	"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	"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	"Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4"
+128.08185	4145137	"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
+138.07761	953215	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Triadimefon
+SCANNUMBER: 4753
+RETENTIONTIME: 6.495691
+PRECURSORMZ: 294.101
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16N3O2Cl
+INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
+INCHI: 
+SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 34
+91.05441	220380	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.03366	110759	"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	"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	"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	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.03109	47635	"Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl"
+105.04505	158971	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+107.04936	77343	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+109.0651	56624	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.03504	91263	"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	"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	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+113.0154	1133437	"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	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059	60561	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+120.05734	170448	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.03985	123630	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+125.01533	88037	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.99488	4331208	"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	"Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl"
+129.01041	2984985	"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	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+137.01562	52817	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.00583	1903109	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.0105	4051184	"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	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+147.08089	154110	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+155.02592	1609516	"Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO"
+159.02092	270169	"Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2"
+161.09631	105167	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+173.50877	58953
+175.07544	124355	"Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2"
+190.09877	46793	"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	"Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"
+
+NAME: Trifloxystrobin
+SCANNUMBER: 8085
+RETENTIONTIME: 7.117416
+PRECURSORMZ: 409.1378
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H19N2O4F3
+INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+89.03905	311273	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05465	552137	"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	"Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9"
+116.05004	3644672	"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	"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	"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	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+130.06567	752094	"Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N"
+131.07352	3968814	"Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N"
+132.04504	549533	"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	"Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N"
+134.06033	476020	"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	"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	"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	"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
+163.03706	449951	"Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O"
+173.03255	3885334	"Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2"
+186.05302	16153518	"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	"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"
+
+NAME: Zoxamide
+SCANNUMBER: 7511
+RETENTIONTIME: 7.042906
+PRECURSORMZ: 336.0327
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H16Cl3NO2
+INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+122.99966	189624	"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	"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	"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	"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	"Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O"
+186.98138	1310863
+203.99802	105210	"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"
+
+NAME: Quinoxyfen
+SCANNUMBER: 10658
+RETENTIONTIME: 7.693292
+PRECURSORMZ: 308.0046
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H8NOCl2F
+INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 28
+113.04024	951160	"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	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+123.03591	2234640
+133.05254	505534	"Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO"
+150.01109	1173838	"Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN"
+162.01112	4388227	"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	"Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO"
+178.01723	957090
+183.97221	586345	"Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N"
+184.97952	1042789	"Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO"
+196.98022	34758736	"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
+210.0717	743797	"Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN"
+212.97452	543051
+213.98238	16892596	"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	"Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF"
+219.02536	368183	"Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO"
+225.03487	908834
+237.05934	2476225
+238.06659	390133	"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	"Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN"
+245.04095	5069296
+253.02917	653474
+254.03786	417640	"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	"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	"Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN"
+287.99789	1053238	"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	"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"
+
+NAME: Rotenone
+SCANNUMBER: 10564
+RETENTIONTIME: 7.674882
+PRECURSORMZ: 395.1498
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
+INCHI: 
+SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 118
+91.05441	20240	"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	"Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False"
+95.04953	15733	"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	"Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O"
+103.05439	9409	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505	12948
+105.0702	18947	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04936	14407	"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	"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	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.04178	6690	"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	"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	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06523	31422	"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	"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	"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	"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	"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	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	21798	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.04935	9618	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05725	6374	"Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O"
+133.02864	9569	"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	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.04427	48791	"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	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.05228	31669	"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	"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	"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	"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
+143.08594	13615	"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
+145.0649	8486	"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	"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	"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	"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	"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	"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	"Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2"
+151.03905	10391	"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	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
+152.04688	7942	"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
+153.05467	9160	"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	"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	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.06509	11481	"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	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+159.0446	58047	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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
+165.09103	67666	"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	"Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4"
+167.07042	68033	"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
+169.06497	20549	"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
+171.0444	8000	"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	"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	"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	"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	"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	"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	"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	"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
+178.0625	25475	"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	"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	"Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4"
+183.08076	4979	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+185.05991	48654	"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	"Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O"
+187.03905	10827	"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
+189.05499	13091	"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	"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	"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
+192.07805	420800
+193.04977	5384	"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	"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	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+197.05963	10859	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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
+223.07542	20667	"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	"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	"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	"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	"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	"Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4"
+321.11215	19786	"Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4"
+331.09756	10399	"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	"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
+335.12769	6532	"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	"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	"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	"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	"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"
+
+NAME: Secbumeton_1
+SCANNUMBER: 2214
+RETENTIONTIME: 3.185351
+PRECURSORMZ: 226.1667
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+85.05116	254026	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1248785	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	2045746	"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	"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	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	9824308	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	223643	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+114.06643	4195590	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Secbumeton_2
+SCANNUMBER: 2376
+RETENTIONTIME: 3.288845
+PRECURSORMZ: 226.1663
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
+INCHI: 
+SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+85.05116	203704	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+85.07622	1795800	"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	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+96.05572	3992152	"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	"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	"Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4"
+100.05066	11922340	"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	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	143123	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	152844	"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	"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	"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	"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	"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
+138.07761	953215	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Spiroxamine_1
+SCANNUMBER: 3100
+RETENTIONTIME: 4.508498
+PRECURSORMZ: 298.2746
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H35NO2
+INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
+INCHI: 
+SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+100.11219	3396827	"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	"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	"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	"Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"
+
+NAME: Acibenzolar-S-methyl
+SCANNUMBER: 6504
+RETENTIONTIME: 7.209623
+PRECURSORMZ: 210.9997
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSC(=O)c1cccc2c1snn2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+90.96726	85952	"Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2"
+91.05441	657143	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.04928	118440	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+96.00319	401311
+104.02592	176500	"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	"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	"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
+109.0107	470651	"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	"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	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+122.01855	285730
+134.99037	663158	"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
+136.00926	5947453
+139.97499	2000969
+152.98305	216362	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+167.97003	464522
+210.99977	327401	"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"
+
+NAME: Bupirimate
+SCANNUMBER: 3267
+RETENTIONTIME: 6.076324
+PRECURSORMZ: 317.1649
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+86.07153	235598	"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	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.06072	255743	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+95.08585	244503	"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	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+96.08099	127976	"Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True"
+97.03999	368735	"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	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+107.07314	137145	"Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N"
+108.01175	7604676	"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	"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	"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	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+110.09671	354193	"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	"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	"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	"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	"Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O"
+123.09197	115035	"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
+136.0872	149699	"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
+137.09485	160672
+138.06628	1098460	"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	"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	"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
+139.12334	148466	"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	"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	"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	"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
+151.11079	210989
+151.12326	149447	"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	"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	"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
+165.10242	2298446	"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	"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
+179.12965	335810	"Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4"
+180.11362	538952	"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	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4"
+210.15997	6891096	"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	"Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O"
+237.20732	1204267	"Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4"
+262.08615	349666
+272.10626	143082	"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"
+
+NAME: Buprofezin
+SCANNUMBER: 5627
+RETENTIONTIME: 7.028851
+PRECURSORMZ: 306.1638
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+86.06017	3955916	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.03746	765607	"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	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
+106.06516	49438552	"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	"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	"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"
+
+NAME: Carboxin
+SCANNUMBER: 2650
+RETENTIONTIME: 5.514598
+PRECURSORMZ: 236.0745
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+86.99005	83162	"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	"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	"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	"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
+95.04928	67153	"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	"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	"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
+115.02152	31967	"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	"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	"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	"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	"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	"Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS"
+143.01614	2499380	"Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S"
+146.06033	163428	"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	"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	"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
+166.03207	97516	"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"
+
+NAME: Clethodim_1
+SCANNUMBER: 4128
+RETENTIONTIME: 6.687163
+PRECURSORMZ: 360.1401
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 93
+89.0422	26517	"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	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04956	6055
+93.0575	11783	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07003	33788	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06519	21009
+95.04928	65958	"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	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461	77264	"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	"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	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.04505	6981
+105.07019	30263	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06516	86354	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936	34964	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08563	8621	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446	28107	"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	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	32723	"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	"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	"Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N"
+111.04435	12775	"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
+114.05498	7671	"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	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.05739	8001	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+117.06997	20495	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06519	20951	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944	18911	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.06059	9053
+119.0857	23128	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.04463	7579	"Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO"
+120.081	8457	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06487	56724	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016	65198	"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	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+123.04433	7289	"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	"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	"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	"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	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	5839	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.0731	6698	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+131.08559	5362	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.08089	18560	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488	10377	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.10155	8105	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033	147188	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659	13221	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08049	8346	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.03949	70010	"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	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234	9112	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997	23108	"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	"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	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+144.08099	5145	"Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N"
+145.0649	6292	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+146.06033	26112	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09634	7672	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04402	77322	"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	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759	20412	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.04733	5916
+149.06003	102646	"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	"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	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+150.12804	6161	"Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N"
+152.07053	18217	"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
+160.07613	16467	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+160.11201	5212	"Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N"
+161.0601	8950	"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	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.0554	6952	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
+162.0914	19731	"Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO"
+163.06274	15231	"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	"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	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664	512799	"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	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418	26398	"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
+178.08673	16500	"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	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+180.08443	5978	"Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS"
+180.10194	6844	"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	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233	16067	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787	6696	"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	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542	8682	"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"
+
+NAME: Clethodim_2
+SCANNUMBER: 7016
+RETENTIONTIME: 7.277172
+PRECURSORMZ: 360.1401
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H26NO3ClS
+INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
+INCHI: 
+SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 68
+89.0422	98238	"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	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.05774	38046	"Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N"
+93.07027	136004	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.06543	101832	"Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N"
+95.04953	227900	"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	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.04461	221541	"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	"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	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.07019	127685	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.06545	53082	"Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N"
+107.04936	136788	"Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O"
+107.08593	34588	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.0446	65341	"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	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.0651	107578	"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	"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	"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
+114.0916	70953	"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	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.06553	57896	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.04944	77592	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+119.0857	101869	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.081	44118	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.06523	314215	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.06016	283363	"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	"Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N"
+124.07605	110151	"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	"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	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.06033	82368	"Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO"
+134.09659	80374	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08092	42793	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.07613	1946515	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+136.11234	44348	"Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N"
+137.05997	112159	"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	"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	"Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO"
+146.06033	140672	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+146.09682	35123	"Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N"
+147.04449	448482	"Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False"
+147.06795	32058	"Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO"
+147.08089	54066	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.0759	90038	"Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO"
+149.06003	660024	"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	"Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO"
+152.07103	119001	"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	"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	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+162.09196	88271	"Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO"
+163.06331	31458	"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	"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	"Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO"
+166.08664	3133889	"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	"Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO"
+167.09418	133413	"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	"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	"Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO"
+179.09425	38320	"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	"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	"Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO"
+192.10233	115116	"Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2"
+206.11787	45529	"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	"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	"Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS"
+240.10542	87328	"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"
+
+NAME: Clothianidin
+SCANNUMBER: 1358
+RETENTIONTIME: 2.767634
+PRECURSORMZ: 250.0162
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H8N5O2ClS
+INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+113.01702	68898	"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	"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	"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
+169.05435	2394222	"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
+174.9729	46060	"Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS"
+203.01552	30320	"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
+206.01546	199604	"Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS"
+220.01871	34828
+250.01668	782407	"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"
+
+NAME: Cyazofamid
+SCANNUMBER: 4651
+RETENTIONTIME: 6.824718
+PRECURSORMZ: 325.0526
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H13N4O2ClS
+INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+108.01175	7160721	"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	"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
+218.0482	106134	"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	"Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4"
+226.12143	91884
+233.06017	429313	"Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4"
+251.07034	448093	"Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O"
+251.10664	310661
+261.09036	1553497	"Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4"
+279.10236	522333
+325.052	1817226	"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
+325.23611	85648
+
+NAME: Ethiprole
+SCANNUMBER: 2873
+RETENTIONTIME: 5.828761
+PRECURSORMZ: 396.991
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H9N4OCl2F3S
+INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+212.94865	522963	"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	"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	"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	"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	"Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O"
+271.93167	238242	"Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS"
+288.95517	162603	"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	"Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O"
+315.97946	548987
+323.93817	233169	"Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S"
+350.94952	1933706	"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"
+
+NAME: Ethofumesate
+SCANNUMBER: 3176
+RETENTIONTIME: 6.01901
+PRECURSORMZ: 287.0957
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
+INCHI: 
+SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+121.06523	2086509	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+149.09618	158152	"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	"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	"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	"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	"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	"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	"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
+287.09497	1000737	"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"
+
+NAME: Fenamidone
+SCANNUMBER: 4022
+RETENTIONTIME: 6.626915
+PRECURSORMZ: 312.1172
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 23
+92.0498	32114948	"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	"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	"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	"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	"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	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+133.06364	333596
+133.07642	2035568	"Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2"
+134.07159	10042268	"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
+158.07153	1565433	"Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3"
+161.07108	557286	"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	"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	"Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N"
+194.09637	1767185	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.09152	465030	"Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2"
+206.08372	504328
+207.06779	429040
+211.12321	535099	"Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2"
+219.09235	850480	"Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2"
+221.0947	1138537
+236.11884	5452674	"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	"Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"
+
+NAME: Fipronil
+SCANNUMBER: 3428
+RETENTIONTIME: 6.367518
+PRECURSORMZ: 436.9474
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4N4OCl2F6S
+INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 44
+85.96982	4313	"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
+113.98832	5133
+139.99144	7362	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O"
+249.00337	20177	"Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O"
+252.98164	49955	"Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S"
+253.96179	34002	"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	"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	"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	"Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S"
+257.96988	6310	"Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S"
+258.00436	15884	"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	"Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S"
+263.94986	4319	"Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS"
+264.95398	10810	"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	"Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O"
+266.97012	5374	"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	"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	"Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS"
+277.9621	52537
+280.97632	110429	"Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS"
+281.98138	13157	"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
+285.01489	32296	"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	"Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS"
+289.97687	181252	"Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS"
+305.97165	38958	"Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS"
+314.97189	30271	"Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S"
+315.97946	17897
+319.98468	18911
+332.98279	23894	"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	"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	"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
+
+NAME: Flufenacet
+SCANNUMBER: 3663
+RETENTIONTIME: 6.476889
+PRECURSORMZ: 364.0744
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13N3O2F4S
+INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+124.05603	201655	"Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN"
+152.0509	5487354	"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	"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	"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	"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"
+
+NAME: Hexythiazox
+SCANNUMBER: 7986
+RETENTIONTIME: 7.46046
+PRECURSORMZ: 353.1096
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H21N2O2ClS
+INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
+INCHI: 
+SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+115.0543	1419536	"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	"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	"Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N"
+125.01533	77703	"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	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.06488	142255	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.08878	1059309	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+140.04968	116606	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05769	118308	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+143.06068	285902	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+151.03107	3098662	"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	"Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O"
+159.06828	444319	"Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO"
+168.05769	6763262	"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	"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	"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	"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	"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"
+
+NAME: Mefenacet
+SCANNUMBER: 6090
+RETENTIONTIME: 7.143147
+PRECURSORMZ: 299.0857
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14N2O2S
+INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+91.05441	4904942	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.07003	396728	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04928	309109	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+103.05439	240325	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.05748	315163	"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	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+120.081	20302168	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+136.02161	2145909	"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	"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	"Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"
+
+NAME: Mesotrione
+SCANNUMBER: 1880
+RETENTIONTIME: 4.438974
+PRECURSORMZ: 340.0492
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H13NO7S
+INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+92.0498	20384	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+94.02896	22521	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.01298	42541	"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	"Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO"
+107.0131	68271	"Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2"
+108.02079	22960	"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	"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	"Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2"
+122.02398	38301	"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	"Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2"
+154.97983	175640	"Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S"
+166.0137	179306	"Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4"
+170.00336	47194	"Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N"
+182.0032	34021	"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	"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	"Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2"
+227.99644	875193	"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	"Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S"
+275.03772	37760	"Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S"
+293.04776	19676	"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
+
+NAME: Methoprotryne
+SCANNUMBER: 2365
+RETENTIONTIME: 4.953537
+PRECURSORMZ: 272.1545
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H21N5OS
+INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
+INCHI: 
+SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+91.03273	1224280	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Metribuzin
+SCANNUMBER: 1932
+RETENTIONTIME: 4.458099
+PRECURSORMZ: 215.0965
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H14N4OS
+INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+85.08886	22454	"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	"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
+89.01718	426359	"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	"Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2"
+96.04461	50118	"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	"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
+99.09205	39234	"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	"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
+109.07641	56085	"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	"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
+114.03733	55997	"Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS"
+114.99636	118244	"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
+116.01549	91102
+117.01186	22228	"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	"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
+124.06344	40346
+124.08718	18832	"Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3"
+125.07124	54613	"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	"Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4"
+126.10277	28501	"Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3"
+129.03598	19818
+130.03105	252134
+131.0276	22354
+131.03888	1631897	"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	"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	"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
+141.03566	33429
+141.04825	19469	"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	"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
+145.05458	227341	"Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S"
+147.91982	56049
+147.93188	52360
+147.93575	42677
+147.94106	55028
+153.07755	94895	"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	"Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S"
+155.05132	25496
+155.06427	49916	"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	"Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S"
+157.04344	120558	"Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS"
+157.05453	30768	"Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S"
+168.02261	18988	"Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS"
+170.07477	29338	"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	"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	"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
+172.07808	172693
+173.50877	74710
+182.03879	33707	"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
+184.05394	333698	"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
+187.10153	1851092	"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	"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"
+
+NAME: Prometryne
+SCANNUMBER: 2407
+RETENTIONTIME: 4.990861
+PRECURSORMZ: 242.1439
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+85.05116	4457818	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	8009682	"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	"Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3"
+102.03746	367626	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	4165152	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	444450	"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	"Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4"
+116.0279	11189147	"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	"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	"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	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967	34215304	"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
+186.08095	16656961	"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	"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"
+
+NAME: Pyridaben
+SCANNUMBER: 8415
+RETENTIONTIME: 7.556859
+PRECURSORMZ: 365.1459
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25N2OClS
+INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+147.11726	1746679	"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	"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	"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"
+
+NAME: Simetryn
+SCANNUMBER: 1608
+RETENTIONTIME: 3.75983
+PRECURSORMZ: 214.1124
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H15N5S
+INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+91.03273	299056	"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	"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	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+113.0825	349517	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Sulfentrazone
+SCANNUMBER: 2110
+RETENTIONTIME: 4.825635
+PRECURSORMZ: 386.99
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H10N4O3Cl2F2S
+INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+92.03084	36986	"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	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+111.99506	13105	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+127.99009	18850	"Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO"
+136.99023	73690	"Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2"
+139.00583	127950	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+145.95616	142592	"Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N"
+146.00066	61013	"Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2"
+146.96414	17631	"Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4"
+149.04001	58665	"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	"Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3"
+157.95639	179021	"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	"Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3"
+172.96719	294246	"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
+173.95125	25670	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+173.97466	222766	"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	"Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO"
+178.01723	464585	"Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3"
+180.03255	13838	"Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3"
+182.01176	108423	"Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O"
+186.98276	774653	"Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2"
+190.97755	43534	"Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O"
+198.94617	336099	"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	"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	"Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N"
+213.9933	128858	"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	"Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O"
+221.02235	12118	"Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O"
+222.03113	12834	"Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3"
+223.03876	132014	"Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2"
+226.96516	14865	"Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3"
+232.00861	308335	"Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O"
+245.96388	122236	"Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2"
+246.97118	31675	"Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3"
+256.99966	41655	"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	"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	"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
+273.035	1123625	"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
+279.98544	298347	"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	"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	"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	"Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2"
+306.99692	72556	"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
+336.99271	19232	"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"
+
+NAME: Terbutryn
+SCANNUMBER: 2407
+RETENTIONTIME: 4.990861
+PRECURSORMZ: 242.1439
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5S
+INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+85.05116	4457818	"Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4"
+91.03273	8009682	"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	"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	"Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS"
+110.04619	4165152	"Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5"
+110.0716	444450	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+113.0825	1093208	"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	"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	"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	"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	"Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5"
+158.04967	34215304	"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
+186.08095	16656961	"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	"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"
+
+NAME: Thiabendazole
+SCANNUMBER: 1232
+RETENTIONTIME: 2.44406
+PRECURSORMZ: 202.0437
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H7N3S
+INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+92.0498	482307	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Thiacloprid
+SCANNUMBER: 1685
+RETENTIONTIME: 4.159843
+PRECURSORMZ: 253.0315
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H9N4ClS
+INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+90.03403	1177314	"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	"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	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.0446	146293
+126.01085	11655971	"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
+
+NAME: Thiamethoxam
+SCANNUMBER: 1108
+RETENTIONTIME: 2.35524
+PRECURSORMZ: 292.0273
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H10N5O3ClS
+INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+131.96729	856494	"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	"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
+181.0547	129376	"Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S"
+210.05699	499700
+211.06477	3262623	"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	"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
+248.02554	112237	"Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S"
+292.02722	584625	"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"
+
+NAME: Tricyclazole
+SCANNUMBER: 2638
+RETENTIONTIME: 5.514598
+PRECURSORMZ: 190.0439
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H7N3S
+INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
+INCHI: 
+SMILES: Cc1cccc2c1n1cnnc1s2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+92.0498	1103195	"Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N"
+109.01101	3220386	"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	"Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2"
+127.02138	192273
+129.04501	178061	"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	"Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3"
+136.02161	16492967	"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	"Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S"
+163.03258	14491751	"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	"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"
+
+NAME: Fenarimol
+SCANNUMBER: 2801
+RETENTIONTIME: 6.876775
+PRECURSORMZ: 331.0412
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OCl2
+INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 60
+129.01041	62692	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+138.99483	4713270	"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	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657	87193	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+149.01559	101793	"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	"Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2"
+157.07619	145321	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+160.97346	447898
+161.97681	363570
+164.0265	120667	"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	"Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9"
+178.07843	118150	"Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10"
+183.0555	74353	"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
+185.07138	63091	"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	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+192.02161	92048	"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	"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	"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
+203.07297	92058
+204.08092	678200	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487	253030	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+205.08929	197254
+206.07339	64967	"Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN"
+212.03918	81877
+216.08105	187436	"Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N"
+217.06558	157687	"Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O"
+219.0323	135275	"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
+223.03162	1274143	"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
+225.04663	54849	"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	"Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2"
+232.07594	380360	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+232.09967	52199
+232.99239	244669	"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
+235.00783	124586	"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	"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	"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	"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
+242.08463	143951
+243.09258	198185	"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	"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	"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	"Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO"
+251.05006	585923
+252.03401	1565574	"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	"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	"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	"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	"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	"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	"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	"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	"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
+279.06857	114232	"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"
+
+NAME: Fenbuconazole
+SCANNUMBER: 3202
+RETENTIONTIME: 7.045859
+PRECURSORMZ: 337.1223
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N4Cl
+INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
+INCHI: 
+SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 9
+89.03882	491858	"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	"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	"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	"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	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.07021	1018109	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.0309	716816	"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	"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	"Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"
+
+NAME: Fluquinconazole
+SCANNUMBER: 3422
+RETENTIONTIME: 7.093534
+PRECURSORMZ: 376.0173
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H8N5OCl2F
+INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+108.02471	848273	"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	"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	"Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO"
+158.97679	294325	"Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2"
+163.03033	1264696	"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	"Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O"
+195.05714	105799
+243.01224	134077	"Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2"
+244.01985	783328	"Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO"
+251.97818	94741	"Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN"
+272.01474	3792436	"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	"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	"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
+306.98392	7738432	"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	"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
+324.99539	291864
+331.97888	91552	"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
+349.00613	731296	"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
+
+NAME: Flutriafol
+SCANNUMBER: 1408
+RETENTIONTIME: 5.240544
+PRECURSORMZ: 302.1111
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H13N3OF2
+INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+109.04492	5549990	"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	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02199	197823
+123.02419	14667272	"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
+137.03973	187845	"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	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+194.05283	196543	"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	"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
+215.0668	353163	"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"
+
+NAME: Fuberidazole
+SCANNUMBER: 1202
+RETENTIONTIME: 2.456748
+PRECURSORMZ: 185.0715
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H8N2O
+INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+92.0498	2714348	"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	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+118.05279	1356359	"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	"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	"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	"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	"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	"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	"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
+143.06068	769483	"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	"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	"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	"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	"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"
+
+NAME: Cyproconazole_1
+SCANNUMBER: 1619
+RETENTIONTIME: 6.138374
+PRECURSORMZ: 292.122
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+89.03882	111896	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+125.01532	6537308	"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	"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	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+NAME: Cyproconazole_2
+SCANNUMBER: 1786
+RETENTIONTIME: 6.36811
+PRECURSORMZ: 292.1225
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H18N3OCl
+INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 4
+89.03882	144933	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+125.01532	8553550	"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	"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	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+
+NAME: Diclobutrazol
+SCANNUMBER: 2657
+RETENTIONTIME: 6.830443
+PRECURSORMZ: 328.0983
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H19N3OCl2
+INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+122.99965	485826	"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	"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	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	45675696	"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
+172.9556	1689517	"Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O"
+172.99223	1044544	"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	"Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O"
+186.97108	498843	"Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O"
+190.96622	746907
+199.00793	579087	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+NAME: Difenoconazole
+SCANNUMBER: 4342
+RETENTIONTIME: 7.351549
+PRECURSORMZ: 406.0727
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H17N3O3Cl2
+INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+129.07021	341601	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.00626	338485	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+141.01048	334473	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+152.06247	924840
+153.07042	500230	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+181.06517	598188	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+187.03149	1315167	"Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl"
+188.03915	3752594
+215.02702	454036	"Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO"
+216.03418	363614	"Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N"
+223.00838	2665156	"Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2"
+251.0031	32513990	"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	"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"
+
+NAME: Diniconazole
+SCANNUMBER: 3119
+RETENTIONTIME: 6.999194
+PRECURSORMZ: 326.0832
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3OCl2
+INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+87.0807	115189	"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	"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	"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
+137.01562	125799	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+141.07028	87788	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.08594	53581	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.0649	52799	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+148.08749	54447	"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
+153.07042	57255	"Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9"
+154.07816	75541
+158.97679	4013011	"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
+164.03891	43958
+165.01022	141964	"Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO"
+166.0183	79777	"Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N"
+169.10155	324107	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.97658	348553	"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	"Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O"
+172.96719	160833	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+172.99223	196389	"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	"Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl"
+176.03931	389366
+179.02609	125863	"Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO"
+180.03384	98155	"Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N"
+182.07175	55824	"Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3"
+182.97643	126111	"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	"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	"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	"Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2"
+189.04662	463062	"Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl"
+190.02985	105876	"Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO"
+191.02502	124599	"Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O"
+193.04185	237565	"Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO"
+196.99208	133380	"Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2"
+203.03725	47288	"Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2"
+203.06287	40626	"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
+205.01678	42726	"Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O"
+207.0574	131489	"Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO"
+209.9998	62865
+216.03247	187324	"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	"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
+230.04839	54464	"Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3"
+234.04297	67828	"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	"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	"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	"Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3"
+270.01987	48934	"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	"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"
+
+NAME: Epoxiconazole
+SCANNUMBER: 3124
+RETENTIONTIME: 6.999194
+PRECURSORMZ: 330.0806
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H13N3OClF
+INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+91.05464	783917	"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	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.01572	623551	"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	"Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO"
+119.04978	1591248	"Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O"
+121.04307	362239
+121.04521	27069946	"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	"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
+129.04501	7068444	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+138.99483	468356	"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	"Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"
+
+NAME: Etaconazole
+SCANNUMBER: 2581
+RETENTIONTIME: 6.802904
+PRECURSORMZ: 328.0626
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H15N3O2Cl2
+INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+122.99965	480348	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01532	599928	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+137.01562	455760	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	39434140	"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
+172.9556	1469728	"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	"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	"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	"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	"Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"
+
+NAME: Ethirimol
+SCANNUMBER: 1043
+RETENTIONTIME: 2.246086
+PRECURSORMZ: 210.1608
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H19N3O
+INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+93.07027	325229	"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	"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	"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	"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	"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	"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	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.07314	1858556	"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	"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	"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	"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	"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
+112.11221	261603	"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	"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	"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	"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
+122.09672	693029	"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	"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
+138.06627	3057256	"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
+140.10709	14705233	"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	"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	"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	"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	"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
+182.12912	2661313	"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	"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	"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"
+
+NAME: Hexaconazole
+SCANNUMBER: 2543
+RETENTIONTIME: 6.793731
+PRECURSORMZ: 314.0833
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H17N3OCl2
+INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
+INCHI: 
+SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+115.05463	149487	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.00002	104704	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.0157	1580755	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+129.01041	156034	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+136.00755	162737
+139.00626	458884	"Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2"
+146.97656	554008	"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	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	1003022
+153.01047	351412	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+158.97679	7629371	"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	"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	"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	"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	"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	"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"
+
+NAME: Ipconazole
+SCANNUMBER: 3476
+RETENTIONTIME: 7.112235
+PRECURSORMZ: 334.1694
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H24N3OCl
+INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+89.03882	79221	"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	"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	"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	"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	"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	"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	"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
+139.03134	219182	"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
+149.01559	120448	"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	"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	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.09335	164234
+163.0309	672001	"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	"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	"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	"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"
+
+NAME: Metconazole
+SCANNUMBER: 3161
+RETENTIONTIME: 7.017605
+PRECURSORMZ: 320.1538
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H22N3OCl
+INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+95.08585	468079	"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	"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	"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	"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	"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	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797	413140
+151.03107	437268	"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
+163.0309	398692	"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	"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	"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	"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"
+
+NAME: Nuarimol
+SCANNUMBER: 1883
+RETENTIONTIME: 6.452959
+PRECURSORMZ: 315.0705
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12N2OClF
+INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
+INCHI: 
+SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+113.03991	15277	"Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO"
+123.02419	689099	"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	"Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2"
+128.04956	14564	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.01041	14843	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+133.0451	22041	"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	"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	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+140.02657	19300	"Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN"
+146.06032	14189	"Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO"
+148.05606	39683	"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	"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	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+156.06824	55221	"Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2"
+157.07619	36997	"Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2"
+164.0265	18608	"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	"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	"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	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+183.0555	30209	"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	"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
+184.06868	59202
+196.06854	97299
+197.07671	61139	"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	"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
+204.08092	49291	"Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N"
+205.06487	29754	"Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O"
+207.06059	882384	"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
+209.07669	25592	"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	"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	"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	"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	"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
+224.08748	416242	"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	"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
+231.03761	14704	"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	"Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO"
+234.07179	197210	"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	"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	"Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO"
+235.07939	264307
+236.06332	486776	"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
+243.03766	1030291	"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	"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	"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	"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	"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	"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	"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
+263.09796	32958	"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
+270.04846	16960	"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"
+
+NAME: Paclobutrazol
+SCANNUMBER: 1764
+RETENTIONTIME: 6.358851
+PRECURSORMZ: 294.1362
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H20N3OCl
+INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
+INCHI: 
+SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+87.0807	394679	"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	"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	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+102.04659	60868	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05439	512214	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+113.0154	191248	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211	61856	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532	6037114	"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
+127.01254	4019573
+129.07021	226797	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078	602958
+137.01562	331896	"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	"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
+141.00285	65567
+141.01048	108664	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+151.03107	202825	"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	"Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"
+173.50876	86407
+
+NAME: Penconazole
+SCANNUMBER: 2459
+RETENTIONTIME: 6.747501
+PRECURSORMZ: 284.0724
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H15N3Cl2
+INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
+INCHI: 
+SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+102.04659	746383	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+122.99965	1405085	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+137.01562	2859486	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+158.97626	62049868	"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	"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"
+
+NAME: Propiconazole
+SCANNUMBER: 3131
+RETENTIONTIME: 6.999194
+PRECURSORMZ: 342.0777
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17N3O2Cl2
+INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+122.99965	303053	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+158.97626	24240670	"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	"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	"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	"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"
+
+NAME: Tebuconazole
+SCANNUMBER: 2993
+RETENTIONTIME: 6.933391
+PRECURSORMZ: 308.1532
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H22N3OCl
+INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+89.03882	78455	"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	"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	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06211	1104744	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+125.01532	7312966	"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	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.078	394675
+133.06488	89665	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+137.01562	81241	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+139.0309	552019	"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	"Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2"
+144.09352	109186	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
+151.03107	2225088	"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	"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	"Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"
+
+NAME: Tetraconazole
+SCANNUMBER: 1845
+RETENTIONTIME: 6.434036
+PRECURSORMZ: 372.0302
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3OCl2F4
+INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
+INCHI: 
+SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 6
+115.05463	210733	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+149.01559	493803	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.02344	1143618	"Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3"
+158.97679	15780315	"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	"Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F"
+184.99236	249943	"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"
+
+NAME: Triflumizole
+SCANNUMBER: 2640
+RETENTIONTIME: 6.821252
+PRECURSORMZ: 346.094
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H15N3OClF3
+INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 2
+278.05542	29552484	"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	"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"
+
+NAME: Triticonazole
+SCANNUMBER: 2549
+RETENTIONTIME: 6.793731
+PRECURSORMZ: 318.1369
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H20N3OCl
+INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
+INCHI: 
+SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+89.03882	57349	"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	"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	"Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O"
+95.08585	78735	"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	"Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2"
+105.07019	44975	"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	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+109.10148	51915	"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	"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	"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	"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	"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	"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
+128.06239	303332	"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
+138.99483	44710	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.03134	105057	"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
+141.01048	71845	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.07028	162099	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07797	64263
+145.0649	84426	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.01559	164192	"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
+151.01263	78052
+151.03107	81877	"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
+152.06247	59642
+153.06992	138585	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07816	168480
+155.00728	52088
+155.06064	174636	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+155.07307	63253	"Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N"
+155.08603	105852	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+156.09389	497246
+160.97346	52002
+161.97681	59631
+162.0233	93274
+162.97058	1449389	"Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O"
+163.0309	743940	"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	"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	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07343	191274
+167.0768	126513
+167.08606	45824	"Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11"
+174.97041	93433	"Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O"
+175.0313	553302	"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
+177.04655	73758	"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
+181.10179	157033	"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
+188.98663	142622
+189.04662	686868	"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
+190.04179	48399	"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	"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
+
+NAME: Spinetoram L
+SCANNUMBER: 3229
+RETENTIONTIME: 6.970665
+PRECURSORMZ: 760.5021
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C43H69NO10
+INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+85.06505	76410	"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	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
+95.04928	101292	"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	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997	306356	"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	"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	"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	"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	"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	"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
+183.11732	117521	"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	"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	"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"
+
+NAME: Emamectin benzoate
+SCANNUMBER: 3373
+RETENTIONTIME: 6.999389
+PRECURSORMZ: 886.5328
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C49H75NO13
+INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 11
+95.04928	292923	"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	"Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO"
+108.08107	688810	"Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N"
+109.10148	229513	"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	"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	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.11689	375128	"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	"Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO"
+140.10709	213152	"Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO"
+158.11794	18414448	"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
+
+NAME: Fenpropimorph
+SCANNUMBER: 1283
+RETENTIONTIME: 4.613603
+PRECURSORMZ: 304.2642
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H33NO
+INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
+INCHI: 
+SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+91.05441	1025363	"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	"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	"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	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08563	608609	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+116.10709	2962134	"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	"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	"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	"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	"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	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11678	29169826	"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	"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	"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"
+
+NAME: Spirodiclofen
+SCANNUMBER: 4501
+RETENTIONTIME: 7.279784
+PRECURSORMZ: 411.1127
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H24O4Cl2
+INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+313.03357	548684
+313.03952	12618725	"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	"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"
+
+NAME: Spinosad
+SCANNUMBER: 2899
+RETENTIONTIME: 6.884336
+PRECURSORMZ: 732.4695
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C41H65NO10
+INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+85.06505	290872	"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	"Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True"
+97.06514	4107321	"Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True"
+98.09655	11811636	"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	"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	"Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True"
+101.05976	1777858	"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	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.08623	650576	"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	"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	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.50937	310025
+183.08075	246373	"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	"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	"Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2"
+201.0916	354498	"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	"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"
+
+NAME: Spirotetramat
+SCANNUMBER: 1978
+RETENTIONTIME: 6.637813
+PRECURSORMZ: 374.1972
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H27NO5
+INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+117.07031	3145654	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11"
+157.10155	488130	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+160.11253	518572	"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	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.06003	2045691	"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	"Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O"
+182.10933	614118
+183.11732	922964	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+188.10699	1101991	"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
+197.13313	1231311	"Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17"
+207.11739	667038	"Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15"
+216.10236	45921764	"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	"Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O"
+244.13345	5845476	"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	"Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2"
+270.14972	5260680	"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	"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"
+
+NAME: Spinetoram J
+SCANNUMBER: 2785
+RETENTIONTIME: 6.875065
+PRECURSORMZ: 748.4996
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C42H69NO10
+INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
+INCHI: 
+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
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+87.04429	367892	"Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True"
+95.04928	288081	"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	"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	"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	"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	"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	"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	"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	"Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N"
+125.05997	894301	"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	"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	"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	"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	"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	"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	"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	"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	"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	"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"
+
+NAME: Hydramethylnon
+SCANNUMBER: 1646
+RETENTIONTIME: 6.67979
+PRECURSORMZ: 495.1986
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H24N4F6
+INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+86.09703	592073	"Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N"
+97.07668	1102254	"Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2"
+102.04713	162761	"Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6"
+109.07671	152336	"Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2"
+111.09241	210434	"Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2"
+112.08799	1438576	"Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3"
+112.1001	1334338
+113.10799	1043525	"Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2"
+126.10352	2018271	"Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3"
+127.11132	687935
+128.1188	2868988	"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	"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	"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	"Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3"
+163.12367	266550	"Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2"
+169.04726	264978
+171.04259	9972201	"Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3"
+178.04718	949330	"Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N"
+183.04219	978938	"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	"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	"Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N"
+209.05803	231723	"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	"Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2"
+214.04874	274804
+218.05339	138241	"Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3"
+223.04858	173264	"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	"Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2"
+238.05968	4320120	"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	"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	"Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4"
+253.14586	318558	"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	"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	"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
+281.12677	392614	"Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2"
+295.14307	440522	"Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2"
+298.08517	500719	"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	"Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3"
+299.09323	317366	"Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4"
+307.14276	192450	"Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2"
+323.14941	13337730	"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	"Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N"
+334.15344	701456	"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	"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
+366.07346	193709	"Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N"
+368.08932	5815862
+495.20059	2433116	"Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"
+
+NAME: Aminocarb_1
+SCANNUMBER: 742
+RETENTIONTIME: 0.8035756
+PRECURSORMZ: 209.129
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+120.05733	176701	"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	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611	928093	"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	"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	"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"
+
+NAME: Aminocarb_2
+SCANNUMBER: 1198
+RETENTIONTIME: 1.13997
+PRECURSORMZ: 209.129
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H16N2O2
+INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+120.05733	247123	"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	"Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO"
+136.07611	1253139	"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	"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	"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"
+
+NAME: Propamocarb_1
+SCANNUMBER: 687
+RETENTIONTIME: 0.7535679
+PRECURSORMZ: 189.1603
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 2
+86.0966	201548	"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	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+NAME: Propamocarb_2
+SCANNUMBER: 1108
+RETENTIONTIME: 1.081971
+PRECURSORMZ: 189.1603
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H20N2O2
+INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCOC(=NCCCN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 2
+86.0966	107829	"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	"Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"
+
+NAME: Formetanate_1
+SCANNUMBER: 711
+RETENTIONTIME: 0.7730471
+PRECURSORMZ: 222.1239
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 13
+93.03365	1796	"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	"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	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+118.04142	1927	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462	150907	"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	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016	5909	"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
+150.98424	1930
+165.1024	143887	"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
+200.05632	2056
+208.52768	2170
+
+NAME: Formetanate_2
+SCANNUMBER: 1161
+RETENTIONTIME: 1.13043
+PRECURSORMZ: 222.1239
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15N3O2
+INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 15
+91.05441	6330	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.03365	27201	"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	"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	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+115.05429	3711	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06996	5571	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.04177	4476	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+120.04462	274740	"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	"Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O"
+122.06016	7843	"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	"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	"Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2"
+145.06488	3067	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+164.95049	3848
+165.1024	263802	"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"
+
+NAME: Mexacarbate
+SCANNUMBER: 1328
+RETENTIONTIME: 1.682191
+PRECURSORMZ: 223.1443
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H18N2O2
+INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+134.07283	2632951	"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	"Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO"
+150.092	1572118	"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	"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	"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"
+
+NAME: Monceren
+SCANNUMBER: 3999
+RETENTIONTIME: 7.14553
+PRECURSORMZ: 329.1426
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H21N2OCl
+INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
+INCHI: 
+SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 5
+89.03881	550831	"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	"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	"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
+125.01532	37442116	"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"
+
+NAME: Desmedipham
+SCANNUMBER: 2271
+RETENTIONTIME: 6.430396
+PRECURSORMZ: 301.1192
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 3
+136.03947	1773399	"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	"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	"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"
+
+NAME: Phenmedipham
+SCANNUMBER: 2458
+RETENTIONTIME: 6.570995
+PRECURSORMZ: 301.1185
+PRECURSORTYPE: [M+H]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H16N2O4
+INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
+AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 
+INSTRUMENT: LC Orbitrap Fusion Tribrid MS
+INSTRUMENTTYPE: LC-ESI-Orbitrap
+IONIZATION: ESI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 2
+136.03947	2596929	"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	"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"
\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/fill.mgf
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/fill.mgf	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,234 @@
+BEGIN IONS
+NAME=C001
+IONMODE=Negative
+RETENTIONTIME=38.74
+RETENTIONINDEX=
+SPECTRUMTYPE=Centroid
+NUM PEAKS=57
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+END IONS
+
+BEGIN IONS
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+IONMODE=Negative
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+SPECTRUMTYPE=Centroid
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+
+BEGIN IONS
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+
+BEGIN IONS
+NAME=C004
+IONMODE=Negative
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+RETENTIONINDEX=
+SPECTRUMTYPE=Centroid
+NUM PEAKS=24
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+END IONS
+
+BEGIN IONS
+NAME=C005
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+RETENTIONINDEX=
+SPECTRUMTYPE=Centroid
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+END IONS
+
+BEGIN IONS
+NAME=C006
+IONMODE=Negative
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+RETENTIONINDEX=
+SPECTRUMTYPE=Centroid
+NUM PEAKS=19
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+END IONS
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/fill2.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/fill2.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,3117 @@
+
+NAME: C019
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+RETENTIONTIME: 688.11
+RETENTIONINDEX: 4135.446429
+NUM PEAKS: 45
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+222.936453968368        1331807.0
+229.019119616188        6915685.0
+230.00074243328         2982993.0
+236.98832473252         1185682.0
+240.946899738586        2559944.0
+253.982966844011        1811236.0
+269.977845781938        2553313.0
+270.975426915952        1846637.0
+270.993770069105        3843846.0
+297.079403794841        2265634.0
+298.934550867121        1902191.0
+328.980928284848        2078425.0
+330.960641905517        2496978.0
+372.953096157169        1698848.0
+
+NAME: C018
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+RETENTIONTIME: 687.52
+RETENTIONINDEX: 4133.690476
+NUM PEAKS: 50
+74.7638980336922        1315359.0
+92.0621253034594        11206795.0
+96.0041781292944        2402236.0
+96.9938357952532        2816247.0
+142.949133200664        1632731.0
+146.07253965804         5600562.0
+146.938422598673        3339085.0
+147.080066384351        3363357.0
+156.093186007163        2830628.0
+164.949030139958        6260392.0
+178.964482148007        15193545.0
+193.979588455388        3340202.0
+194.977060323591        1971786.0
+203.000954298774        1743787.0
+209.011554808631        115823584.0
+209.029113642814        19239207.0
+210.01053536351         13525043.0
+210.02856105016         2845220.0
+210.990970491228        26624333.0
+211.00836812627         11453500.0
+211.990172506941        3030372.0
+223.027138632897        5388498.0
+226.041539764125        55568400.0
+227.039590062704        30315831.0
+228.021238834046        8540695.0
+236.952057886642        1637840.0
+238.967668016334        4121826.0
+239.004151623349        3285037.0
+254.962852894029        7306850.0
+265.020169474237        42733124.0
+266.019164029332        8639027.0
+269.014505230573        2878028.0
+281.051364215883        177490258.0
+282.049803555434        38689430.0
+284.029739945336        7339074.0
+285.009414657485        21693770.0
+286.009062250596        5316029.0
+287.006757898035        4613451.0
+312.950339368404        2870255.0
+312.986211377174        2448284.0
+313.019993142226        1479514.0
+326.982724315442        4863722.0
+344.975776862771        10267994.0
+345.976092174038        3016933.0
+346.046486912175        1754291.0
+346.973191534072        1590963.0
+382.97408022551         1514772.0
+386.969422084375        2096957.0
+402.964369782575        1172149.0
+493.152823320977        2513229.0
+
+NAME: C012
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+RETENTIONTIME: 687.83
+RETENTIONINDEX: 4134.613095
+NUM PEAKS: 57
+78.0419846383593        1742200.0
+79.0497716096318        1893817.0
+85.0284186196566        2191757.0
+121.046741626167        6162741.0
+142.078087888737        3381352.0
+192.997735629267        9539743.0
+195.029110650825        3772846.0
+205.016711322548        5926636.0
+207.066696618797        3714385.0
+209.098935410027        6173585.0
+213.05754958053         13341991.0
+219.06802937228         2601724.0
+253.016653119059        43935840.0
+269.047850642358        4644691.0
+271.027137265637        6759639.0
+281.085992168442        2140320.0
+284.047997947258        8403825.0
+311.073606748707        3371803.0
+313.113777264345        2391990.0
+325.985953604199        8513850.0
+327.03525664153         49155384.0
+328.035343658           13109000.0
+329.014530869431        3595462.0
+331.063707530223        2063612.0
+343.084122931946        3769846.0
+345.046169172075        8812838.0
+353.090427317747        2832675.0
+359.09769204202         9873384.0
+360.028136457829        10686927.0
+360.169639740951        3818378.0
+371.040514349465        1472266.0
+387.002413998209        12940469.0
+387.071825807939        15096984.0
+389.068871345424        1810336.0
+402.055174276849        12479459.0
+404.05195192305         1405422.0
+458.971973456131        1214840.0
+459.041861218696        1286084.0
+460.952039584771        4371596.0
+461.021207128847        2869881.0
+461.090256355859        17842323.0
+461.951796665319        1222018.0
+462.091555156095        6970195.0
+463.088708091285        2556050.0
+475.072310244956        13564752.0
+476.003821454759        1471505.0
+476.143434019655        13026182.0
+477.140480798609        4944561.0
+478.141485242814        1506934.0
+479.101672410454        3603024.0
+490.12632015072         18188437.0
+491.122346777972        10290558.0
+549.162553092955        24746614.0
+563.144239233773        12735845.0
+624.183209223215        7134906.0
+637.164550513183        3866368.0
+698.205944560218        1919968.0
+
+NAME: C020
+IONMODE: Negative
+SPECTRUMTYPE: Centroid
+RETENTIONTIME: 687.99
+RETENTIONINDEX: 4135.089286
+NUM PEAKS: 43
+109.052235628516        1922885.0
+111.044058476785        1730416.0
+133.064909307365        1579533.0
+137.041722086745        2474039.0
+194.053642118165        5252308.0
+212.061782732582        10437319.0
+267.034768010352        4429084.0
+267.068824022318        27744081.0
+268.069192256745        2367920.0
+310.970568727813        3126083.0
+311.004219192148        2666091.0
+325.055731606087        7634729.0
+327.965549188207        5442532.0
+328.962716535303        2722019.0
+339.03821058645         6627839.0
+341.051986399316        1671451.0
+342.996634492902        3939816.0
+345.115297423962        3938049.0
+358.067243216398        3526875.0
+361.025211906011        6516476.0
+388.003000430725        3422825.0
+388.073272089579        4224454.0
+399.005054559559        4141766.0
+401.984326631505        5585170.0
+402.98179623463         3562508.0
+416.036473280551        7221552.0
+417.033665098569        4129234.0
+417.087073648909        1945166.0
+418.994970709551        2648178.0
+430.088321970134        10765018.0
+431.085366629672        6887942.0
+473.09370665615         2502410.0
+475.002854889036        2969642.0
+475.14184210128         30625723.0
+477.070907310139        2271450.0
+489.055479984185        1973511.0
+503.107930410573        2407435.0
+549.092119293556        2513579.0
+552.160354111203        1673065.0
+565.143723544965        3485979.0
+610.132183060405        1997085.0
+625.181479977537        3872339.0
+697.202597429349        2820429.0
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/recetox_gc-ei_ms_20201028.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,10214 @@
+NAME: Perylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2886.9
+PRECURSORMZ: 252.09323
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+112.03071	49892
+113.03854	87510	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03076	100146
+124.53242	24923
+125.03855	179254	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+125.54019	49039
+126.04636	131679
+126.54804	36313
+222.04645	28905
+224.06192	55632
+226.04175	37413
+246.04646	23286
+248.06204	140007
+249.07072	62236	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07765	641789
+251.07967	137600
+252.09323	1955166	"Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09656	402252
+254.09985	39987
+
+NAME: Phenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1832.9
+PRECURSORMZ: 178.0775
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 19
+74.01508	137808	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	278714	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	608417	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02295	304266	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03076	497050	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	441168	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+98.01511	150478
+150.04633	868927
+151.05415	546351	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.0619	2275502
+153.06528	276320
+169.06468	272559
+174.04636	365846
+175.05423	272039	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.062	3370523	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06982	1751846	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.0775	13724432	"Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"
+179.08078	2250119
+180.08412	138203
+
+NAME: Anthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1844.4
+PRECURSORMZ: 178.07754
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+74.0151	117371	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	245305	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03077	632686	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+87.02297	236214	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	347832	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.0386	507288	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	130861	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+126.04636	128356
+149.04478	126331
+150.04637	641829
+151.05415	403195	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	1369833
+153.06534	175290
+169.06471	228827
+174.04639	255716
+175.05423	198784	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06204	2563053	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06984	1182037	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07754	11002398	"Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"
+179.08081	1778803
+180.08418	132922
+
+NAME: Acenaphthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1528.3
+PRECURSORMZ: 154.07741
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10
+INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1CC2=C3C1=CC=CC3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+74.01509	295758	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02295	509657	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03075	1635356	"Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4"
+76.53242	205544
+86.01508	191522	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02293	327509	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+98.01508	227977
+126.04635	562426
+150.04636	1619866
+151.05418	1937000	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194	9114349
+153.06969	18918992	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07741	12248891	"Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"
+155.0808	1483779
+165.06972	206834
+167.08536	417705
+169.06462	800183
+179.0602	516826
+
+NAME: Fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2102.7
+PRECURSORMZ: 202.07756
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 17
+75.02299	112456	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+87.02298	183640	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03079	367434	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02296	124952	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.03078	376079
+101.03863	381288	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+150.04642	86059
+174.04634	246963
+176.06194	141676	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+198.0464	244370
+199.05429	285767	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06207	1958890
+201.06982	1103710	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07756	8104188	"Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"
+203.08084	1377015
+204.08421	98067
+219.08043	186623
+
+NAME: Pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2154.5
+PRECURSORMZ: 202.07759
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+87.02299	147113	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.0308	305149	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+99.02298	137042	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+100.0308	508914
+101.03864	472094	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+101.54032	82430
+150.04637	80741
+174.04631	212706
+198.04643	262925
+199.05429	295144	"Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7"
+200.06209	1960712
+201.06982	1270466	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07759	7974712	"Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"
+203.08086	1335645
+204.0843	121774
+219.08044	182944
+
+NAME: para-Terphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2207.5
+PRECURSORMZ: 230.10886
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14
+INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+88.03077	233962	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+101.03861	353544	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+113.03854	437845	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+115.05423	690291	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+128.062	293046	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+151.05412	266397	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06195	961184
+153.06976	409346	"Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True"
+176.06192	232793	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+189.06972	408734	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+200.0619	342984
+201.06986	238974	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	1292332
+203.08093	374439
+213.06973	256631	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.08548	1220866	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.08881	217320
+224.062	181393
+226.07771	1503774
+227.08588	1198323	"Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11"
+228.09344	2885510
+229.10123	1791323
+230.10886	17890056	"Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"
+231.11214	3536976
+232.11542	320231
+
+NAME: Benzo[b]naphtho[2,1-d]thiophene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2419.3
+PRECURSORMZ: 234.04965
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10S
+INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
+INCHI: 
+SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 23
+91.05425	49130	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.52686	61653
+94.53469	76638
+104.01679	126871
+116.01675	112547
+117.02459	99108
+162.04623	54491
+163.05408	136418	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	56321
+187.05406	273349	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06189	200750
+189.06969	453336	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07306	77884
+200.06189	135620
+201.06973	74692	"Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07758	425058
+203.08086	72058
+226.07762	63460
+232.03409	769638
+233.04245	382457	"Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S"
+234.04965	4404102	"Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"
+235.05304	725574
+236.04547	251450
+
+NAME: 2,3-Benzofluorene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2257.5
+PRECURSORMZ: 216.09326
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12
+INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+93.52689	122035
+94.53471	241743
+95.03638	42130
+105.52688	47526
+106.53471	171653
+107.03639	60004
+107.5425	180288
+108.03385	97471
+163.05414	68194	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+187.05412	167183	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06201	86262
+189.06975	239421	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07321	37778
+211.05426	117044	"Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7"
+212.06215	60813
+213.0699	808499	"Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+214.07317	202222
+215.0855	3634570	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09326	2535030	"Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"
+217.09671	444170
+218.09999	37976
+
+NAME: Benzofluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2770
+PRECURSORMZ: 252.09328
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+112.03078	92832
+113.03859	111932	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03081	93226
+126.04643	123459
+126.5481	43989
+222.04648	29360
+223.05458	29402	"Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7"
+224.06206	107836
+225.04291	45245
+225.07063	30771	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.07773	74947
+249.07106	46911	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07774	435201
+252.09328	2652227	"Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"
+253.0966	577732
+254.09994	44174
+
+NAME: Benzo(k)fluoranthene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2777.2
+PRECURSORMZ: 252.09329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 18
+112.03078	43044
+113.03858	75085	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03078	45022
+125.03863	78398	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04642	94362
+126.5481	27102
+222.04645	16068
+224.06206	60746
+225.04289	19883
+225.0706	22970	"Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9"
+226.07776	28424
+248.06213	85720
+249.07095	36042	"Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9"
+250.07776	357881
+251.08008	71136
+252.09329	1507960	"Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"
+253.09663	333537
+254.09987	34334
+
+NAME: Indeno[1,2,3-cd]pyrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3177
+PRECURSORMZ: 276.09332
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+95.08554	20412	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+124.03075	22679
+125.03858	16093	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+136.03075	39462
+136.53239	12619
+137.03859	85814	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+137.54018	11865
+138.04637	50505
+138.54802	24913
+225.04285	90200
+227.02208	36290
+239.09486	10575
+248.06212	22915
+265.01981	10364
+266.99915	13104
+272.06207	55232
+273.07108	19727	"Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9"
+274.07782	190377
+275.08582	65296
+276.09332	1030151	"Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"
+277.09662	241507
+300.06079	11698
+
+NAME: Dibenzanthracene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3190.5
+PRECURSORMZ: 278.10898
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H14
+INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+112.03078	35542
+113.03861	57361	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+124.03078	50346
+125.0386	90574	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+126.04641	48964
+137.03862	111686	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+137.54018	35297
+138.04643	203273
+138.54787	45930
+139.05423	182813	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.55591	42422
+209.01161	45566
+248.06212	52585
+250.07777	82835
+252.09337	49835
+274.07788	170654
+275.08099	59949
+276.09341	448922
+277.0958	79173
+278.10898	3045891	"Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"
+279.11237	717099
+280.11584	67309
+
+NAME: Dicofol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2379.7
+PRECURSORMZ: 360.62118
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5O
+INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 68
+70.07758	1205
+73.04679	1618
+74.01508	6661	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	13629	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+78.0464	5633	"Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.05421	6749	"Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+79.92561	4789
+81.52682	3711
+81.92353	1082
+82.53467	1126
+88.03069	1627	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+93.9413	1127
+95.0491	2073	"Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08553	2939
+98.01522	1558
+103.0542	2460	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06203	1110	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+106.07768	1781
+107.04919	1401	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+112.00734	1397
+116.06201	2173	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+118.99774	1106
+119.08553	1127
+120.97711	1315
+121.06471	2671	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11658	1300
+126.04638	2864
+129.01012	5372	"Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO"
+133.01318	2948
+135.0625	2520
+135.1167	2172
+138.99445	45070	"Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True"
+139.00565	8682	"Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2"
+140.9915	26059
+142.00615	1749
+147.08018	2601
+150.04419	2930
+153.00326	1740
+155.08543	1849
+159.11668	1461
+163.05411	13876	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06198	9135
+168.08856	1454
+169.03448	2253
+171.95169	1244
+175.14772	1364
+176.06165	9902	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+196.97522	1360
+199.03062	14723	"Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True"
+221.08421	2564
+223.06361	1133
+225.04277	7546
+228.02126	3568
+229.00108	2533
+230.99824	1117
+251.00234	104885	"Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"
+251.85996	1664
+252.99939	65587
+254.00272	10181
+265.0195	1496
+266.99884	2730
+281.05069	2669
+299.06149	3239
+324.98612	1665
+359.02802	1144
+360.0278	1064
+387.00278	1743
+401.05405	1386
+
+NAME: Benzophenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1659.6
+PRECURSORMZ: 182.07237
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H10O
+INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
+INCHI: 
+SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+71.08551	165195	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01508	132161	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02605	76412
+76.03075	189457	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	2828210	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04192	184114
+95.04913	741441	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.05244	51218
+105.03347	4731062	"Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.0368	312683
+107.08548	75829	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+126.04633	59227
+143.08542	59751	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+151.02399	81842
+152.0619	408670
+153.06973	269014	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07753	163239
+165.06975	87444	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+169.06461	89550	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+171.11665	96789
+181.06461	2793537	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07237	3111469	"Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"
+183.07573	414740
+223.06351	69496
+227.02197	62326
+299.06146	94478
+
+NAME: 4-Methylbenzophenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1786.6
+PRECURSORMZ: 196.08788
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O
+INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 25
+77.03848	637746	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04632	54478	"Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+89.03848	232060	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04635	66496	"Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05412	1468510	"Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05748	110229
+95.04905	221257	"Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+96.03372	103955
+105.03339	718545	"Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.03673	59021
+109.06468	343607	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05405	64684	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04899	4571288	"Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True"
+120.05232	387036
+152.06174	206442
+153.06952	120073	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+164.06168	48032
+165.0696	296941	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07284	70774
+167.08519	101912	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+181.06439	2728311	"Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True"
+182.06775	379502
+195.08009	108307	"Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O"
+196.08788	789222	"Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"
+197.09122	114580
+
+NAME: 2,4,6-Tribromophenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1677.9
+PRECURSORMZ: 327.77258
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H3Br3O
+INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1=C(Br)C=C(Br)C=C1Br
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 85
+72.08886	13064
+74.01511	9621	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.03856	32167
+78.91777	16718	"Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br"
+79.05422	58824
+80.91577	27550
+81.06988	13820
+82.07769	37606
+83.08549	15743
+86.10449	13020
+90.01006	34871
+91.05424	86976
+92.06204	56863
+93.0699	267355
+94.04133	31807
+95.08553	36179
+96.09334	15184
+97.10117	15355
+107.0855	90059
+108.09332	12041
+109.10118	20245
+110.10893	12902
+111.11681	14800
+115.92555	13025
+116.04942	16767
+116.93339	18978	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+117.06982	16711
+117.92346	10616
+118.06501	26323
+118.9314	17413
+119.08547	15368
+121.1011	12148
+122.10892	58838
+125.13243	20715
+128.06198	9673
+130.06497	10507
+132.09325	8587
+138.91742	11632	"Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br"
+139.92552	14985
+140.93335	235620	"Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
+141.93677	35524
+142.93132	228564
+143.08545	6890
+143.93459	18952
+144.09325	7202
+149.04477	10957
+154.07745	7390
+157.93604	20018
+158.9437	14518	"Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO"
+159.93404	21665
+160.9418	15633
+169.10104	19041
+169.93597	46905
+171.93398	52591
+184.12454	11352
+185.13236	11329
+194.84375	9627	"Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2"
+196.84166	17378
+198.83971	9209	"Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O"
+209.01148	10219
+209.13217	7603
+219.85167	29381
+220.85945	73926	"Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
+221.84961	51818
+222.85744	116586
+223.84756	31566
+224.85535	58582	"Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O"
+225.04277	9999
+247.84653	53226
+248.85477	21335
+249.84448	114206
+250.85266	42020
+251.84236	70157
+252.8506	23418
+253.8578	6994
+300.768	16119
+302.76596	16880	"Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O"
+327.77258	219979	"Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"
+328.77554	19358
+329.77054	674159
+330.77386	48668
+331.76843	631579
+332.77176	44568
+333.76639	208218
+334.76987	12847
+
+NAME: 2,6-Dichloro-4-nitroaniline
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1755.7
+PRECURSORMZ: 205.96413
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H4Cl2N2O2
+INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 94
+70.07762	1519
+72.08874	7534
+72.98383	10397	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+78.91771	2501
+80.06195	1467
+81.0698	14405
+82.07758	1590
+82.53455	1148
+86.10443	6354
+87.04401	3042
+89.03846	5235
+90.03374	9092	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+93.94112	2747
+94.04125	5645
+96.09324	9043
+96.98386	33627	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.98094	5844
+99.08028	1767
+99.11669	5294
+100.12	1097
+106.07764	3461
+108.09319	1158
+110.10886	6545
+111.99465	2650	"Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN"
+113.13227	9708
+118.07741	2303
+121.10098	1387
+122.1088	1776
+123.11662	1916
+123.9947	58628	"Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.00256	5343
+125.99171	21401
+127.05412	1267
+127.148	6527
+132.96051	14383	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95746	10229
+138.14004	1057
+139.05399	1565
+139.14784	2972
+139.98952	1611	"Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False"
+142.0052	3255	"Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False"
+147.11653	3342
+147.97133	20218	"Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
+149.13222	2859
+149.96834	14443
+150.14003	1526
+151.96526	1042
+153.02039	2533
+153.16336	993
+156.09297	5180
+159.11659	3017
+159.97116	21720	"Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.12431	1207
+161.96817	11623
+163.14796	922
+169.10082	17437
+170.10443	1813
+174.12767	1171
+175.9661	91344	"Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False"
+176.96936	2540
+177.96314	50607
+179.17888	1005
+179.96002	5775
+184.08792	4477
+185.13203	3893
+189.16328	1707
+189.96899	5264
+191.08481	2848
+192.00021	1659
+195.11664	1056
+197.04445	1488
+198.13983	4526
+205.96413	50645	"Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"
+206.96736	940
+207.96118	32753
+208.0316	2379
+209.13228	1133
+209.95816	1972
+210.01059	3054
+211.06015	4292
+217.19478	1854
+229.19513	1241
+231.21069	1170
+232.21797	4434
+266.99866	4275
+285.00928	5158
+325.98483	988
+329.01407	1954
+330.95914	1905
+416.10773	1365
+418.99442	2957
+429.0878	2453
+475.07263	1159
+535.10876	952
+
+
+NAME: 1-Methylphenanthrene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1967.3
+PRECURSORMZ: 192.09314
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12
+INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+81.52688	156138
+82.53469	149017
+87.02295	80414	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+93.52692	194930
+94.53471	563090
+95.03639	154028
+96.03387	133162
+108.03385	81225
+115.05428	76529	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+139.0542	113921	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+150.04642	119362
+151.05411	64375	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.062	120785
+162.04634	80253
+163.05417	339482	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06197	278118
+165.06982	1216416	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07321	178307
+176.06192	211960	"Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False"
+187.05421	331565	"Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7"
+188.06201	276368
+189.06987	2666388	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07762	1522730
+191.0854	5124996	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09314	6308095	"Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"
+193.09648	951522
+194.09988	73655
+
+NAME: Triclosan
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2122.8
+PRECURSORMZ: 287.95074
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3O2
+INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
+INCHI: 
+SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 93
+73.04685	16633
+74.01516	13175	"Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02615	14958
+76.03084	2431
+77.03861	3137	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.0543	13330	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+79.92556	1179
+80.91583	4514
+81.06997	2815
+81.92362	2482
+83.08562	8252
+85.99185	17787
+87.04412	13473	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03864	4033
+92.05759	4560
+93.94132	1246
+97.9918	1979
+99.04417	4352	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+101.05977	6972
+108.98403	12560	"Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.1012	3077
+113.98679	17617
+114.99461	28853	"Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
+115.05424	2524	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+115.9839	2684
+116.06207	2004
+116.99161	10363
+117.06992	1298
+118.07759	1860
+119.08554	1861
+121.06488	2984
+129.06981	1717
+131.0856	1295
+131.99739	2103	"Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11"
+132.96074	5163	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.10126	1305
+136.0883	1223
+141.0697	2440
+142.98941	9641	"Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True"
+143.1067	7522
+145.96848	47289
+147.06569	2189
+147.96553	37978
+148.96875	1227
+149.96256	6569
+152.06203	2854
+155.04933	13762	"Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
+157.12207	2282
+161.96344	3200
+162.02301	8798
+163.9605	3363
+165.06985	2684
+169.03465	2190
+171.95177	1154
+172.96693	2603	"Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3"
+173.94983	2545
+178.07754	1113
+181.06474	2727
+183.08048	3810
+184.0882	1266
+185.15334	1211
+189.01002	12766	"Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
+192.98048	1117	"Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2"
+193.04993	1148
+195.9839	1406
+196.97514	1406
+197.13252	1603
+200.97318	1653	"Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2"
+208.03184	1515
+211.06055	4096
+217.00513	6298	"Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True"
+218.01298	76295
+219.01636	12735
+220.01001	31464
+221.0136	5755
+239.09511	4953
+241.09172	1803
+241.21603	1715
+251.97409	17726
+252.98207	27700	"Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True"
+253.97113	13178
+254.97897	19161
+255.2321	7201
+265.01981	1155
+266.99933	2349
+283.0307	3000
+287.00674	2282
+287.95074	105160	"Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"
+288.95429	9821
+289.94778	99377
+290.95123	15124
+291.94488	25350
+400.98502	2332
+
+NAME: Drometrizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2085.6
+PRECURSORMZ: 225.0898
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3O
+INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+76.03082	15009	"Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03864	33079	"Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04651	48189	"Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+91.04177	73799	"Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04958	85947	"Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True"
+93.05743	117864	"Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False"
+94.04144	13541	"Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04927	12490	"Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.07001	20705	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05433	23509	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04771	15500	"Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False"
+120.05561	29154	"Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
+128.0621	18543	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.06523	11866	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+141.06995	20135	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+154.06519	142192	"Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+155.06044	34708	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+166.06523	15144	"Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N"
+167.07303	129768
+168.08078	249176	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+169.08423	47360
+180.08086	15626	"Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+182.0601	28026	"Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO"
+196.07574	145844	"Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
+197.07906	23997
+224.08197	120301	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+225.0898	1182014	"Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"
+226.04201	13272
+226.09306	178902
+
+NAME: Enzacamene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2079
+PRECURSORMZ: 254.16666
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H22O
+INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 118
+75.02613	11373
+76.03079	16087	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03863	54017	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04649	22865	"Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.0543	64085	"Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+81.06997	15148	"Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08556	10080	"Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
+89.03864	49966	"Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04641	5802	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05433	135182	"Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.06214	34007	"Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.07002	73428	"Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04143	43089	"Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08562	72691	"Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.03384	16227
+96.08894	7883
+102.04648	27576	"Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05432	26634	"Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True"
+104.06216	11120	"Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06999	206161	"Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True"
+106.0778	88693	"Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False"
+107.08559	39853	"Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True"
+108.09341	58614	"Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10125	15300	"Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+113.0387	5968	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+115.05432	287582	"Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True"
+116.06212	69272	"Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06991	52335	"Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True"
+118.07776	9759
+119.08562	69386	"Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True"
+120.05718	23857	"Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False"
+121.10126	40877	"Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True"
+122.07273	5077	"Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False"
+126.04635	19433
+127.05426	30656	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06213	502466	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06993	198636	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07784	47603
+131.0856	40646	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05708	37991	"Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False"
+133.06486	50197	"Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True"
+134.10901	8960	"Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False"
+139.05428	29530	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06995	243143	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07779	102914
+143.0856	240917	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.08899	53147
+145.06488	74720	"Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True"
+146.07269	18668	"Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False"
+147.08049	30500	"Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True"
+148.0883	71357
+149.04494	16092
+149.09615	120414	"Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True"
+150.09953	11086
+151.02422	10148
+152.06206	75947
+153.0699	115826	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07773	82011
+155.08554	474694	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08894	98898
+157.06482	212754	"Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+158.06822	26747
+159.0805	8626	"Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O"
+162.10411	13263
+164.062	5303
+165.06993	118712	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07779	45833	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08554	68308	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09334	86395
+169.0648	22206	"Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O"
+169.10121	380428	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10907	197125
+171.08046	178555	"Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.0883	99010
+173.09174	10575
+178.0778	33904	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08548	42346	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.09348	19040
+181.10112	78620	"Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+182.1091	30888
+183.11685	283506	"Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.12019	76726
+185.1326	37217	"Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17"
+189.06982	6271	"Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+191.08557	7847	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09325	5846
+193.10118	21978	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10936	8930
+195.11682	34130	"Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True"
+196.12472	63633
+197.09608	82573	"Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.14032	69150
+199.14818	17324	"Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True"
+206.10913	15647
+207.03249	10277
+207.1022	6200
+209.13272	15858	"Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True"
+210.10408	7057
+211.06059	5893
+211.11182	74789	"Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True"
+211.14821	281095	"Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True"
+212.11972	86130
+213.12762	11781	"Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True"
+221.13269	47438	"Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17"
+222.13603	6735
+223.14825	30175	"Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19"
+224.11958	5039
+225.043	13026
+225.12749	32823	"Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True"
+226.17166	102893
+227.02219	7074
+227.17506	15899
+236.15613	10882
+239.14314	254460	"Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True"
+240.14645	47499
+253.15889	13939	"Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True"
+254.16666	369947	"Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"
+255.16995	72293
+
+NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2652.8
+PRECURSORMZ: 357.16022
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H24ClN3O
+INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 40
+76.01825	16597	"Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N"
+77.03862	17372	"Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True"
+79.0543	17890	"Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True"
+90.03394	25865	"Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05431	60624	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+98.99956	13350	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+103.0543	27770	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06995	63689	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05428	39840	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06215	16063	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.0699	22306	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08559	15347	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+126.01059	26033	"Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True"
+128.06212	21367	"Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06993	22296	"Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.06517	15165	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.08569	22988	"Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+133.0649	60858	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+144.53047	18455
+145.06482	14388	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+147.08044	15003	"Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True"
+149.54082	21034
+154.0166	16004	"Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True"
+258.04285	30544	"Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O"
+260.04019	12594
+286.07428	192635	"Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True"
+287.07794	31549
+288.07138	62836
+300.06085	13024	"Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN"
+307.168	13054
+314.1055	38367	"Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O"
+316.10306	13733
+342.13669	1229530	"Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True"
+343.14023	245419
+344.13367	393264
+345.13727	77896
+357.16022	196321	"Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"
+358.16394	41554
+359.15714	62894
+360.16037	13107
+
+NAME: Octrizole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2571.9
+PRECURSORMZ: 323.19928
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H25N3O
+INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+77.03863	18782	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	13174	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+79.05428	27769	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05432	29870	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+103.05431	19258	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06998	75131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+120.05559	15106	"Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True"
+133.06488	100462	"Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+167.05553	15075
+180.08072	11571	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+224.08188	61851	"Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+251.10548	17409
+252.11322	1118239	"Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"
+253.11659	186776
+254.11986	13450
+323.19928	15937	"Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"
+
+
+NAME: 1,2,7,9-Tetrachlorodibenzofuran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2336.9
+PRECURSORMZ: 303.90103
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O
+INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+71.98778	6354
+73.04684	6567
+85.0072	3732	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.06484	4142
+86.0151	8197	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+94.04139	4548
+96.98404	3548	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01514	5514
+109.00731	5181	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.01517	10468
+111.02292	4622	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+120.46843	15384
+120.98405	7733	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.46689	14033
+122.46525	3680
+134.01515	8360
+135.02278	9110	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+136.03082	3552
+149.04483	4254
+151.02409	4221
+151.9502	9670
+152.94872	11888
+153.06978	4280
+153.94743	6322
+168.98372	5545	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
+170.99954	66643	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+172.00293	7376
+172.9966	21538
+204.96072	15944	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+205.96837	22104
+206.95769	12364
+207.96562	14000
+225.04291	4937
+229.00153	5594
+233.96333	7487
+240.93722	99399	"Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
+241.94058	9630
+242.93437	94620
+243.93771	11897
+244.93149	28975	"Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O"
+268.97846	5468
+269.94031	6425
+270.92926	4632
+271.93719	6699
+303.90103	260618	"Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"
+304.90427	34421
+305.8981	334570
+306.90143	42077
+307.89508	156830
+308.89838	20926
+309.89236	33012
+
+NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2425.2
+PRECURSORMZ: 391.80484
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 111
+73.0468	20803
+74.01508	8349	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.0261	6456
+77.03856	6348
+78.9178	8668
+79.05423	6471
+80.91576	7084
+83.08552	6651
+85.00726	13657	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+89.98778	8828
+90.49174	8445
+91.05425	5979
+98.01511	16245
+107.97599	18060
+108.48001	22263
+108.97455	8441
+109.00734	24394	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.47858	6054
+109.97312	10266
+117.93704	8905
+119.93414	8180
+119.97614	9775
+121.00729	8239	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01498	19565
+125.46046	6226
+125.96446	65419
+126.96298	69545
+127.4647	12707
+127.96149	20839
+131.97606	12389
+132.98401	14981	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97318	9984
+141.9371	13479
+142.94492	23957	"Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94344	51923
+143.97601	17709
+144.94188	18971
+146.01502	43687
+147.06561	18438
+149.0448	9154
+160.93324	77641
+161.93175	136228
+162.43349	19574
+162.93025	70496
+163.92877	28645
+165.9371	9878
+167.97618	6187
+178.41757	9843
+178.91219	16019
+179.41629	13981
+179.91077	10258
+179.9761	17189
+180.41475	7403
+180.98383	8678	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99159	47999
+182.99489	12459
+183.98874	20397
+195.90208	11277
+196.90062	26997
+197.89903	26065
+198.89761	15484
+204.96042	6498	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+209.01154	10182
+215.95276	26088
+216.96072	27709	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94971	25120
+218.95767	19208
+225.91385	6540
+227.02205	8703
+227.91083	12860
+234.97096	12098
+251.92938	204565
+252.93257	7752
+253.92644	231729
+254.92966	24022
+255.92352	75780
+256.92679	5940
+257.92053	7713
+281.05112	6353
+285.8905	22202
+286.8985	44814	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88754	7511
+288.89548	53191
+289.90372	24319
+290.89264	32911
+299.06155	6560
+321.86697	285142
+322.86963	16682
+323.86395	579819
+324.8671	53344
+325.86102	360307
+326.86414	19326
+327.85797	112298
+329.85501	12438
+356.83582	130115	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+358.83295	275554
+359.83771	21116
+360.82993	219693
+361.83466	25148
+362.827	59229
+363.83261	11157
+364.8241	21953
+391.80484	177578	"Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+393.80176	427647
+395.7988	442617
+396.80209	29585
+397.79581	231105
+398.79929	11337
+399.79297	69810
+400.79651	9674
+401.78986	12786
+
+NAME: 2,4,6-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1796.7
+PRECURSORMZ: 255.96082
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 54
+74.01512	240983	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02299	532192	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00729	105208	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	142091	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02296	83191	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00349	158171
+93.01135	379941
+93.06997	180309
+94.0414	118311
+94.07775	93957
+95.08559	93738
+96.98406	104630	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01518	342912
+99.02296	214294	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.51048	93264
+108.98406	102754	"Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99184	497696
+110.99033	374867
+122.01512	175750
+123.02292	213084	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03085	89742
+125.03861	90553	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+146.9996	103798	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.06561	109760
+149.03857	291605	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04637	1766477
+151.05412	864407	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.05749	89527
+160.00737	118048
+169.06474	263277
+178.96474	89327
+179.06033	177086
+184.00746	145972
+185.01515	158052	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True"
+186.02303	6019998
+187.02635	805398
+188.02004	1977181
+189.02336	254876
+203.02576	83349
+213.0213	120860
+219.98413	495442
+220.99202	785101	"Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
+221.98114	413820
+222.98906	521690
+223.99228	107598
+224.98604	88073
+239.00105	101582
+255.96082	7689247	"Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.9642	1088212
+257.95782	7290703
+258.96121	963191
+259.9549	2322418
+260.95825	291612
+261.95203	252452
+
+NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2473
+PRECURSORMZ: 425.76611
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl8
+INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 189
+79.05426	27586
+80.06208	19331
+83.08553	27022
+83.97617	29864
+85.00732	30225	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10123	18890
+89.98786	69114
+90.49177	28120
+94.96837	19182	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+103.05421	22009
+107.47224	64716
+107.97614	107505
+108.47074	40743
+109.00726	70894	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.10123	68684
+109.97316	30321
+110.10456	21068
+119.9994	50497	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+122.01518	26284
+124.95669	18175
+126.45906	53027
+131.97617	46700
+133.00742	21176	"Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H"
+133.97333	22666
+139.14807	18794
+141.06984	81948
+142.0777	76202
+142.44109	34112
+142.94501	163849	"Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.08551	38967
+143.43953	51866
+143.94353	340929
+143.97614	72716
+144.44514	46383
+144.94211	144260
+145.00723	23088	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
+145.9406	28796
+146.015	76949
+152.06201	48449
+153.06979	136820
+154.07768	69625
+155.08545	297950
+155.97609	71136
+156.09331	114348
+157.97299	19890
+159.92555	45353
+160.92375	75938
+161.13242	69707
+161.92256	41453
+163.14806	73260
+165.06982	202704
+166.07768	42634
+167.08545	180807
+168.09332	101610
+169.10109	694668
+170.10445	142134
+171.11673	137438
+172.12012	37279
+175.14801	19825
+176.1559	41599
+177.16371	40634
+177.91374	268655
+178.4154	33808
+178.91226	133436
+179.08537	136058
+179.41383	55105
+179.9108	389281
+179.97592	55102
+180.09329	54353
+180.41243	54955
+180.9093	118996
+180.98384	56713	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.10103	173318
+181.90784	46311
+181.97322	32086
+182.10889	26317
+183.11674	509802
+184.12009	112250
+185.13236	114292
+186.13968	44449
+190.07767	38556
+190.1676	838155
+191.08545	36612
+191.93405	26531
+192.09316	50704
+193.10114	94748
+194.10898	45548
+195.11673	140457
+196.12471	36203
+197.13242	189802
+198.14021	94421
+199.14803	309461
+200.15596	67829
+201.9135	18047
+202.07768	40823
+204.0936	23267
+204.18263	31164
+205.10114	38498
+206.10875	19955
+207.03236	17913
+207.11673	43039
+208.12474	18393
+209.13246	129910
+210.14047	54762
+211.14809	58460
+212.15631	77031
+212.88263	59616	"Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
+213.16371	56287
+213.88113	124056
+214.87974	172048
+214.94499	34308	"Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2"
+215.87808	71574
+215.9529	59279
+216.87677	68912
+216.9563	36497
+217.94988	58482
+219.11687	23550
+223.14807	57316
+225.16374	380851
+225.91385	40933
+226.16644	257027
+227.91077	28757
+237.16376	64700
+238.87959	33329
+239.17947	65950
+242.19777	29644
+246.23451	71985
+247.23737	18423
+249.91377	86295
+250.92181	121754	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
+251.91103	49901
+253.19513	55496
+254.19795	42747
+254.91574	34386
+268.93234	20059
+269.22073	162034
+273.84891	33886
+279.21063	17843
+281.22656	199358
+285.89044	327277
+286.89383	91979
+287.88751	446306
+288.89069	98325
+289.88458	218972
+290.88803	46692
+291.88196	88833
+297.84799	24849
+307.24197	18507
+309.2576	426501
+310.26044	145286
+319.85141	36596
+320.8591	114896	"Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5"
+321.8486	71800
+322.85638	22803
+323.86307	65387
+324.85339	105331
+326.85062	40742
+335.27301	18607
+337.289	201784
+349.28839	22541
+355.82809	488848
+356.83151	100301
+357.82507	883249
+358.8284	162227
+359.82217	650631
+360.82538	156822
+361.81924	183510
+362.82257	55454
+363.81616	99003
+365.3201	290424
+390.79776	88649	"Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True"
+392.79419	133375
+393.80002	18889
+394.79114	104713
+395.79706	44485
+396.7883	92216
+398.78491	32389
+410.39124	19141
+425.76611	184224	"Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"
+426.76935	75381
+427.76276	1402259
+428.76608	195587
+429.75974	1711690
+430.763	57542
+431.75684	1092960
+432.76032	145693
+433.7536	243125
+434.75699	52471
+435.75064	35264
+
+NAME: Mirex
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2586.7
+PRECURSORMZ: 512.64551
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10Cl12
+INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
+INCHI: 
+SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 86
+94.96834	231901
+95.96679	126761
+105.93711	88933
+112.45268	97699
+113.45122	98670
+116.90597	399267
+117.93709	138020
+118.90304	580398
+118.9683	136787
+119.93417	90483
+119.99946	233471
+120.90007	142332
+129.93716	356842
+130.93568	199256
+131.93417	280617
+140.90594	594941
+141.93713	197128
+142.903	667466
+143.93416	130109
+144.90006	189489
+148.42004	95552
+153.93707	143383
+154.90294	69390
+155.93411	101282
+164.90588	445254
+165.90451	473129
+166.90294	536820
+167.93407	228847
+168.89995	111627
+189.937	273924
+190.90289	100238
+191.93407	207119
+200.88251	362528
+201.87181	178565
+202.87959	338494
+204.87663	103317
+224.90591	108962
+226.90298	92047
+234.84367	2962400
+235.84578	277015
+236.84068	4542710
+237.84392	421664
+238.83771	3008444
+239.83984	258351
+240.83473	892376
+241.83685	72354
+242.8318	147848
+259.87488	300924
+260.84091	91831
+261.87189	402656
+262.83816	73682
+263.86905	199623
+269.81265	3570182
+270.81592	217905
+271.80963	6830630
+272.81296	429664
+273.80661	5130262
+274.80994	336036
+275.80356	2275102
+276.80682	131951
+277.80063	467431
+282.8436	93393
+284.84073	154617
+286.83789	109277
+297.8486	86899
+305.81241	95847
+307.80951	189381
+309.80652	126769
+329.81238	420944
+331.80939	882280
+332.81229	84265
+333.80643	707434
+335.8035	295819
+337.80054	70572
+352.78116	122592
+354.77832	285214
+356.77527	218370
+358.77249	131841
+366.77832	115510
+367.78613	103137
+368.77554	118290
+369.78293	97713
+399.75009	121119
+401.74728	326085
+403.74429	358929
+405.7413	227519
+
+
+NAME: beta-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1775.6
+PRECURSORMZ: 271.0274
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+72.98396	384169	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01509	267435	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	588821	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03858	395642	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04642	95462	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94498	989318	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.9761	96051
+84.98396	1295101	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.97314	88069
+86.98103	359906
+86.99962	832796	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99665	169236
+95.9528	306359
+97.94987	198817
+98.9996	303620	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.99669	93585
+108.96066	2580232	"Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+109.96398	100678
+110.95768	2025179
+110.99955	261929	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00742	248136
+112.9547	428432
+112.99661	137486
+120.96062	684336	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96844	259760
+122.95764	421029
+123.96552	163100
+126.99449	126847
+128.00233	110454
+129.0101	226107
+132.96062	381347	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96843	107178
+134.95766	307984
+136.97328	85105
+139.00572	349256
+141.00276	117920
+142.92163	294579	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91866	404889
+145.96838	1290939
+146.9157	151827
+146.9762	855403	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96541	823903
+148.97325	489367
+149.96242	142266
+155.92937	224069
+156.93721	137466	"Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92648	228874
+158.9343	82047
+162.97112	98488
+168.93727	125504	"Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3"
+170.93431	86533
+172.96669	930803
+174.96376	551988
+176.96089	93954
+179.92955	86736
+180.93718	8005130	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94054	631383
+182.93419	7765628
+183.93758	506364
+184.93121	2517101
+185.93463	164683
+186.92825	261587
+216.91392	3001600	"Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.91725	269600
+218.91092	3878263
+219.91429	286021
+220.90796	1933846
+221.91126	132336
+222.90498	416786
+
+NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1732.4
+PRECURSORMZ: 281.05096
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+72.98394	420973	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01508	344355	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	843391	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03855	535540	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.0464	134448	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94496	1033768	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98394	1498352	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.981	417274
+86.9996	897496	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99664	136765
+91.05422	141238
+93.0335	138418
+95.95278	331149
+97.94984	194848
+98.99959	284293	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96063	2122936	"Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95766	1887936
+110.99952	418339	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.0074	320416
+112.95468	384484
+120.96058	866780	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96836	235192
+122.95761	529711
+126.99446	199962
+128.00227	215272
+129.0101	309819
+132.96059	347078	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96838	129866
+134.95761	296741
+139.00569	506250
+141.00273	159056
+142.9216	246338	"Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91866	470445
+145.96834	1843600
+146.95738	229861
+146.97614	965175	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96538	1286384
+148.97322	400014
+149.96245	225706
+155.92934	537858
+157.92641	531812
+159.92339	157520
+162.97104	179670
+172.96664	1385287
+174.9637	858189
+176.96086	131355
+179.92934	137941
+180.93713	12834147	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94046	970679
+182.93413	12281422
+183.93747	776387
+184.93117	3885810
+185.93452	272499
+186.92819	359296
+215.90608	134866
+216.91385	3267066	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90314	424734
+218.91086	4126228
+219.91422	304314
+220.9079	2064129
+221.91126	140613
+222.90491	459059
+
+NAME: Lindane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1798
+PRECURSORMZ: 281.05078
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 67
+72.98392	346306	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01507	283863	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02291	827252	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	521830	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	120533	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+82.94495	880903	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98393	1283124	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.981	343059
+86.9996	769428	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99662	143638
+93.03351	162118
+95.04912	101671
+95.95278	318129
+97.94984	188959
+98.99956	272628	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96062	2063400	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+108.98389	202040	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+110.95764	1817828
+110.99954	428181	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00736	345511
+112.95464	433826
+112.99654	200756
+120.96057	767340	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96833	230116
+122.9576	476719
+123.96544	138736
+126.99448	167405
+128.00226	153590
+129.01007	358017
+132.96057	325862	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.96841	103966
+134.95764	253360
+139.00568	578669
+141.0027	190310
+142.92157	253005	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91862	383260
+144.96039	150685	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
+145.96832	1566089
+146.95738	176457
+146.97615	1077879	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96536	1044378
+148.97318	611728
+149.96242	189060
+155.92929	436670
+156.93715	136258	"Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92636	445280
+158.9342	106663
+159.9234	123390
+162.97105	132617
+172.96664	1083530
+174.9637	670213
+179.92938	105015
+180.93712	10068607	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94046	798400
+182.93411	9692896
+183.93745	680038
+184.93114	3163616
+185.93451	205882
+186.92819	316104
+215.90605	329321
+216.91383	2616866	"Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90306	588985
+218.91086	3429776
+219.91414	418581
+220.9079	1628241
+221.91106	141636
+222.90492	363600
+
+NAME: delta-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1842.6
+PRECURSORMZ: 281.05093
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+72.98393	278143	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01506	214194	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	518013	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	288799	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.94495	712050	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.9761	81808
+84.98393	1053785	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.98099	275758
+86.9996	633753	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.9966	125559
+95.95277	237072
+97.94983	124336
+98.99955	187424	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+108.96062	1616225	"Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95763	1228166
+110.99952	191925	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00737	242137
+112.95466	285821
+112.99653	120468
+120.96056	649714	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96838	177990
+122.95759	395447
+123.96545	109075
+126.9945	130020
+128.00226	120090
+129.01009	229560
+131.08551	86136
+132.09331	286660
+132.96057	241360	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.9576	175381
+139.00566	284244
+141.0027	97317
+142.92157	225892	"Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91859	316056
+145.96832	1107286
+146.95737	134826
+146.9761	690179	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96533	788565
+148.97316	351841
+149.04472	106503
+149.96242	145401
+155.92929	310095
+156.93709	89162	"Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True"
+157.92638	310487
+159.92337	99730
+162.97104	103588
+172.96663	731409
+174.96368	513795
+179.92935	90047
+180.93712	7675515	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94044	604221
+182.93413	7615834
+183.93747	530051
+184.93115	2379905
+185.93456	150188
+186.92816	261535
+215.90605	242267
+216.91385	2368914	"Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90308	446416
+218.91084	2981816
+219.91418	321257
+220.9079	1422470
+221.91119	116297
+222.90492	315058
+
+NAME: epsilon-Hexachlorocyclohexane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1865.9
+PRECURSORMZ: 281.05087
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
+INCHI: 
+SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+72.98395	291741	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01508	267745	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	645762	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03857	407601	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+81.06989	152702
+82.94497	673940	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98395	1035156	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.98101	283576
+86.99962	618649	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+88.99663	125194
+91.05424	106450
+93.06989	158446
+95.08552	100721
+95.9528	233464
+97.94984	143632
+98.99961	194295	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+105.06988	296837
+108.96065	1429628	"Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95767	1247905
+110.99956	295071	"Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl"
+112.00739	221602
+112.95469	275146
+112.99657	128338
+120.96059	716472	"Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2"
+121.96841	174392
+122.95764	459008
+123.96548	95208
+126.99451	163314
+128.00226	160616
+129.0101	267281
+132.9606	235371	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95764	169142
+139.00571	368698
+141.00276	121188
+142.92163	271205	"Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True"
+144.91867	401776
+144.96043	140369	"Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2"
+145.96837	1567280
+146.95738	171615
+146.97615	700540	"Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96539	1041368
+148.97316	376093
+149.96248	177884
+155.92934	407584
+157.92642	407006
+159.92348	130633
+162.97107	132921
+172.96669	1120919
+174.96374	678249
+176.96088	94831
+179.92947	145486
+180.93716	8989883	"Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+181.94051	719388
+182.93417	8633910
+183.9375	609149
+184.9312	2783688
+185.93459	191050
+186.92824	299606
+215.9061	371951
+216.9139	1742588	"Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"
+217.90309	565640
+218.91093	2216978
+219.90021	362516
+220.90796	1072220
+221.91115	116501
+222.90498	216193
+
+NAME: Pentachlorobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1554.6
+PRECURSORMZ: 247.85138
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6HCl5
+INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 52
+73.00726	304979	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04676	364776
+83.9761	512048
+88.9566	338761
+89.95515	291683
+94.96823	264956	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97608	393485
+105.9371	341048
+106.93564	482397
+107.97605	3027434
+108.97946	331676
+109.97312	1002613
+117.93704	980587
+119.9341	638600
+123.92545	374543
+124.92394	502738
+125.92247	345898
+130.94487	272813	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+141.93704	1531404
+142.94487	2193958	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
+143.93408	1129393
+144.94188	1369258
+158.93973	314515
+166.92145	483781	"Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3"
+168.91855	400213
+176.90579	1314124	"Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
+177.91357	1846280
+178.9028	1333999
+179.9106	1770860
+180.89984	516547
+181.90764	582234
+195.92409	324503
+197.92116	242608
+212.88248	2178814	"Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True"
+213.87181	480949
+214.87953	2892730
+215.88255	382112
+216.87657	1383853
+218.87372	314371
+240.88866	2019893
+242.88576	2530689
+244.88281	1256784
+246.8799	262926
+247.85138	14920448	"Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"
+248.85472	985790
+249.84834	23894644
+250.8517	1550090
+251.84531	15203124
+252.84865	896086
+253.84238	4936534
+254.84575	305542
+255.83942	769271
+
+NAME: Hexachlorobenzene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1744.5
+PRECURSORMZ: 281.81253
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6Cl6
+INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 50
+70.96829	270855	"Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl"
+71.08552	382184
+75.02605	1021127
+87.04404	610367
+88.45273	156594
+89.03851	155843
+94.96831	460754	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+96.98398	331128
+105.93717	655143
+106.93568	804273
+107.93418	431393
+117.9371	752050
+119.93417	461349
+129.9371	239527
+131.93419	184843
+140.90594	464817	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+141.9371	3602775
+142.90298	778037
+143.93411	2203985
+144.93742	252052
+145.93115	332172
+164.90585	200069	"Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3"
+166.90286	191535
+176.90585	1560908	"Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
+178.90289	1562723
+180.89992	497093
+197.13231	210614
+211.87474	2434128
+213.87176	3006915
+214.87502	194827
+215.86882	1516281
+217.86581	327010
+246.84361	2669540	"Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True"
+248.84064	4360202
+249.84308	271439
+250.83769	2734454
+252.8347	890719
+274.84982	224693
+276.84674	342538
+278.84402	236546
+281.81253	7820156	"Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"
+282.81589	506675
+283.80948	15203980
+284.81287	989666
+285.80646	12114351
+286.80984	798560
+287.8035	5219412
+288.80692	310973
+289.80057	1266524
+291.79761	166467
+
+NAME: 2,4'-Dichlorodiphenyldichloroethylene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2107.7
+PRECURSORMZ: 315.93729
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8Cl4
+INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 53
+74.01511	394944	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02295	444058	"Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+86.01511	178602	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02296	949146	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	337780	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+98.01513	347713
+99.02296	498410	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+105.01131	1108692
+105.51301	175727
+106.00983	330483
+109.99178	325102
+110.99029	245844
+121.99178	507204
+122.99959	636034	"Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+123.99815	218896
+125.03858	171452	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+137.03854	208042	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+139.98009	224579
+140.97861	232773
+149.03854	338464	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04634	514923
+163.05415	312895	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+169.96837	260238
+171.96541	191752
+174.04633	1201023
+175.05405	981373	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.0619	4273755	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06526	617277
+193.06473	292976
+199.03076	178828	"Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+210.02303	1979445
+211.0309	597332	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
+212.02004	633392
+213.02798	194279
+244.99204	292362	"Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True"
+245.99974	16682564
+247.00301	2590782
+247.99667	10858925
+248.99998	1604505
+249.99373	1826956
+250.99702	254898
+279.96072	392015
+280.96878	833549	"Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True"
+281.95779	408405
+282.96579	791907
+284.96292	237202
+315.93729	2722342	"Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"
+316.94058	387267
+317.9343	3443356
+318.93765	500840
+319.9313	1639326
+320.93466	240583
+321.92834	344672
+
+NAME: 2,4'-Dichlorodiphenyldichloroethane
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2185.6
+PRECURSORMZ: 301.05832
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10Cl4
+INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 45
+73.04679	131354
+74.01508	294517	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	644146	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+81.52684	168585
+87.02294	253354	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03076	502348	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+96.03378	185607
+98.01511	114628
+99.02293	163054	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+102.0464	235660	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+136.00738	306702
+137.01518	190389	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.00444	170033
+139.05411	210713	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.04478	232713
+151.05408	141817	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06187	171356
+163.05412	752376	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06189	715588
+165.06973	6513828	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.0731	892465
+174.04626	200568
+176.0619	1447570	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06973	574752	"Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07753	817903	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08101	167836
+199.03073	3164483	"Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.0386	2224420
+201.02777	1337845	"Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
+202.03563	809119
+203.039	130910
+212.03862	1373955
+213.04192	258939
+214.03564	441187
+225.04282	242563
+227.03664	199273
+235.00748	11147123	"Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01079	1229978
+237.00444	7034778
+238.00777	782476
+239.00148	1067891
+239.09473	170807
+245.99968	129434
+247.99655	148575
+299.06155	178785
+
+NAME: 2,4'-Dichlorodiphenyltrichloroethane 
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2336.2
+PRECURSORMZ: 321.92813
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5
+INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+74.01512	136353	"Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02296	246773	"Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+81.52686	99307
+87.02296	170598	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+88.03078	237326	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+95.08556	54098
+96.03386	84142
+98.01511	73628
+99.02293	133347	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+105.01132	139916
+106.00983	68583
+122.99962	112294	"Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True"
+136.00743	264563
+137.03857	91407	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+138.00446	122629
+139.0542	70798	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.0448	101467
+150.04646	108714
+151.05409	63349	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+162.04633	55993
+163.05417	408080	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+164.06194	426916
+165.06979	2990469	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07317	423620
+169.96838	74595
+170.97615	83307	"Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2"
+171.96542	60952
+172.97319	85674
+174.04628	144912
+175.05412	119578	"Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7"
+176.06195	806894	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06525	219859
+178.07756	124331
+193.0648	55929
+199.03081	961054	"Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True"
+200.03867	842271
+201.02788	433569
+202.03577	280363
+203.0389	58632
+210.02304	143105
+211.03131	74063	"Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl"
+211.06042	88326
+212.0387	982343
+213.04192	164529
+214.03571	299552
+232.992	56981	"Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2"
+235.00755	5386767	"Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"
+236.01086	745878
+237.00452	3435183
+238.00786	476798
+239.00159	583055
+240.00508	74517
+245.9997	865812
+247.00273	174524
+247.99672	583312
+248.99971	114885
+249.99384	103538
+280.96875	119520	"Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"
+281.97662	202429
+282.96576	137895
+283.97366	175790
+284.9628	60788
+285.97092	53943
+315.93722	135226
+317.93433	160217
+319.9313	74795
+
+
+NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2339.3
+PRECURSORMZ: 319.89587
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O2
+INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 66
+70.07767	2036
+77.03859	6958	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+82.07768	3058
+83.97614	6197
+84.98395	11067	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+92.06209	4710
+96.98401	13512	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.98249	7298
+99.0227	4665	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+104.06208	6710
+105.06992	5648
+106.07769	2621
+109.10122	2898
+112.97882	2565	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
+114.97585	3986
+115.05426	5949
+121.0647	23604
+124.03071	3694
+131.08556	4713
+146.07253	2568
+150.04442	6189
+157.10101	2073
+157.99173	5469
+159.94757	9133
+160.94627	7867
+166.07744	4011
+167.05536	4300
+169.03456	3674
+173.13238	2633
+184.08829	6706
+192.98012	2529
+193.96837	54233
+194.9959	2409
+195.96542	39275
+196.97511	4054
+197.13187	2283
+207.03224	3611
+207.10199	3165
+208.03175	2517
+220.95566	2357	"Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O"
+225.04289	13755
+227.92934	4071
+228.93707	5130	"Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3"
+230.93425	12714
+230.9808	2425
+239.17924	2598
+256.93222	52443	"Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
+257.93555	8501
+258.92932	44747
+260.9263	32075	"Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
+262.92346	2084
+268.97861	2141
+282.05096	2501
+283.03036	2806
+284.92712	22368	"Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True"
+286.92426	21218
+288.92075	6964
+319.89587	68609	"Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"
+320.89963	19553
+321.89291	201528
+322.89581	15220
+323.88989	78287
+324.89316	4390
+325.88702	5397
+356.07016	17772
+400.98398	2025
+
+NAME: 2,4,4'-Trichlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1905.2
+PRECURSORMZ: 255.96072
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+74.01511	362321	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02294	807502	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00729	127419	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01508	162282	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02295	136960	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00346	162225
+93.01131	624346
+94.00983	177287
+98.01511	348515
+99.02292	371828	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+109.99179	509319
+110.99031	437917
+122.01505	173550
+123.02289	264199	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03074	121914
+125.03858	164032	"Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5"
+149.03853	339675	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04633	2123600
+151.05411	1159387	"Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.05743	136887
+160.00731	174886
+169.0647	381472
+179.06027	251090
+184.00728	147058
+185.01515	189170	"Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True"
+186.02295	7140482
+187.02626	968763
+188.01996	2351637
+189.0233	237938
+219.98402	467887
+220.99208	328157	"Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True"
+221.98102	380332
+222.98904	230166
+255.96072	10793160	"Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"
+256.96405	1401491
+257.9577	10422625
+258.96109	1264260
+259.95474	3346546
+260.95807	411088
+261.95181	365239
+
+NAME: 2,2',4,5,5'-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2135
+PRECURSORMZ: 323.88284
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 81
+73.00732	49115	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04685	53340
+73.51125	59996
+74.01511	165272	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02298	48845	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00733	94807	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	78988	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+91.49956	51376
+92.0035	259166
+92.5052	52327
+93.00208	85932
+96.98405	71619	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01518	260689
+99.02298	131533	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.9762	83899
+108.98404	404978	"Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.98254	309832
+110.98106	104312
+119.99942	47711	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.00726	59211	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01511	204103
+123.02295	133375	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97234	511145
+127.97086	576667
+128.4725	63082
+128.96938	164455
+131.9762	63983
+137.03868	49392	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95284	77054
+144.45683	45391
+144.95134	157259
+145.45546	54036
+146.01509	188732
+147.02287	185153	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03073	179377
+149.03859	224942	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+157.99167	61544
+161.94116	68060
+162.93964	75797
+163.9382	67183
+181.99173	80837
+182.99957	204808	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00738	1189237
+184.9966	49662
+185.01071	197139
+186.0044	413810
+187.00778	48114
+193.96841	54801
+205.92654	60721
+217.96851	416228
+218.97646	315808	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96552	305748
+220.97353	187740
+221.96256	73169
+236.98686	72373
+238.98399	48982
+246.9825	79209
+253.94518	3888313
+254.94844	421478
+255.94218	3700773
+256.9455	395366
+257.93924	1194810
+258.9426	90453
+259.93628	133179
+287.90637	54496
+288.91412	1152832	"Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+289.91681	180443
+290.91113	1581260
+291.91388	164712
+292.9082	700410
+293.91098	62132
+294.90521	164324
+323.88284	2519352	"Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.8862	253157
+325.87982	4484672
+326.88315	453855
+327.8768	2812167
+328.88016	331733
+329.87387	899687
+330.87717	113344
+331.87085	152004
+
+NAME: 2,3',4,4',5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2262.5
+PRECURSORMZ: 323.88257
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+74.01506	121761	"Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+85.00724	50108	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01505	74621	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00343	189857
+93.00198	69927
+98.01509	182582
+99.02291	88572	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97611	56733
+108.98394	260170	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.98245	208258
+122.015	124258
+123.0228	88868	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97224	372193
+127.47389	58260
+127.97074	327513
+128.96925	78844
+132.98389	52453	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95276	68973
+144.9512	101142
+146.01497	87971
+147.0228	119807	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03061	117157
+149.03848	150431	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+162.93951	64638
+181.99155	57645
+182.99936	127651	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00722	833968
+185.01054	166521
+186.00423	268578
+203.92932	79849
+205.92633	77316
+217.96829	343836
+218.97614	174083	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96532	244678
+220.97337	115430
+221.96231	54197
+236.98679	89669
+246.98233	69443
+253.94498	2202976
+254.94827	311280
+255.94197	1979242
+256.94528	280347
+257.93903	611890
+258.94235	83724
+259.93622	52433
+287.90594	47028
+289.90302	131453
+290.91144	53359
+291.91907	91471
+323.88257	2916298	"Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88596	383362
+325.87955	4664260
+326.88287	585781
+327.87649	2744785
+328.87982	371195
+329.87357	928666
+330.8768	124664
+331.87054	133304
+
+NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2356.3
+PRECURSORMZ: 357.84372
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 94
+73.04677	37322
+74.01508	72012	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97615	65446
+85.00729	78595	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	66445	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49171	37211
+91.05424	37488
+91.49025	34765
+98.01511	172025
+107.97614	49246
+108.48	59586
+108.98397	318358	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.47859	71962
+109.98247	259236
+119.97612	55278
+120.98383	37309	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.00719	64004	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01503	147119
+123.02286	50120	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96446	166625
+126.96297	137117
+127.96152	53454
+131.97612	90947
+132.98392	99028	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+137.03859	34213	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95274	477648
+144.45442	39984
+144.95125	623040
+144.98379	36440	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+145.45291	63006
+145.94977	266997
+146.015	149023
+146.45143	35546
+146.94829	47659
+147.02281	93557	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03059	101898
+149.04475	43584
+156.98378	37056	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99165	61243
+161.43738	36083
+161.93176	63881
+162.43587	58508
+170.99942	34702	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+179.92001	102524
+180.91856	121919
+180.96053	40100	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.91713	37788
+181.99161	246728
+182.9994	191896	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	96091
+184.99641	39095
+203.92938	41978
+204.91838	34124	"Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4"
+215.95274	40255
+216.96054	91272	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96837	1054255
+218.97166	204929
+219.96539	671639
+220.96874	80982
+221.96242	111605
+225.0428	37277
+227.92924	48760
+229.92635	43381
+237.89034	38952
+239.8875	62659
+251.92935	229459
+252.93759	212847
+253.92645	220901
+254.93457	204139
+256.93176	63527
+287.9061	2293216
+288.90939	308496
+289.90311	2906178
+290.90637	378323
+291.90015	1211029
+292.90338	182757
+293.89722	304835
+294.90036	38263
+322.87479	486244	"Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.87903	84400
+324.87183	781733
+325.87616	58304
+326.86887	491506
+327.87302	57032
+328.86588	149591
+357.84372	1755078	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84705	227966
+359.84067	3308778
+360.84402	427879
+361.83768	2589457
+362.8411	338154
+363.83466	1091533
+364.83798	147240
+365.8316	254076
+
+NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2293.5
+PRECURSORMZ: 367.8283
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 118
+73.00729	49024	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.04681	57476
+73.5112	29476
+74.01509	67967	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	56218
+85.00727	64327	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	55344	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49173	44002
+90.99567	32472
+91.05427	27277
+91.49959	30919
+96.98402	30930	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01512	133004
+99.02289	39595	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97611	84343
+108.48003	50116
+108.98398	298489	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48566	54479
+109.9825	215494
+110.98105	61171
+119.97614	49388
+120.98393	29741	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+121.00719	51469	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01508	119989
+123.02285	49211	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96448	145901
+126.96298	139985
+127.96149	45906
+131.97614	77638
+132.98392	81237	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97311	43869
+134.98088	36438
+137.03854	32557	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95279	426571
+144.45441	46231
+144.95128	518072
+144.98401	28770	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+145.45294	59909
+145.9498	375499
+146.01502	146001
+146.4514	27963
+146.94827	51493
+147.02286	155576	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03067	82838
+149.04477	38976
+155.97597	38072
+156.98386	37017	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99165	46142
+160.93318	31362
+161.43715	39863
+161.9317	55568
+162.43587	60388
+162.93028	40911
+163.43442	39603
+168.98369	38898	"Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl"
+170.99942	33348	"Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+178.92154	37180	"Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
+179.9201	61517
+180.91866	105500
+180.96054	47535	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.91719	31389
+181.99167	171559
+182.99937	165339	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	80929
+184.99661	45156
+191.95267	32998
+193.94952	25740
+201.01007	28268
+203.92946	46036
+204.91864	27706
+205.92651	44218
+215.9528	32365
+216.96065	79414	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96841	914005
+218.97163	174850
+219.96542	573949
+220.96875	82699
+221.96249	94643
+225.04279	34534
+227.9294	34191
+229.92654	34162
+234.97116	27562
+237.8904	26616
+239.88756	32340
+251.92949	188559
+252.93764	185949
+253.9265	225013
+254.93463	178664
+255.92358	91846
+256.93185	63653
+270.94806	36967
+272.94516	26749
+280.94339	29758
+287.90616	1931071
+288.90942	262630
+289.90314	2492554
+290.90637	318058
+291.90021	1180105
+292.90341	148383
+293.89728	267800
+294.90008	29057
+322.87488	566478	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.87881	99462
+324.87186	932705
+325.87595	121902
+326.8689	579577
+327.87176	72427
+328.86597	185670
+330.86307	28803
+357.84375	1294426	"Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84711	162895
+359.84073	2498988
+360.84415	310415
+361.83774	1928409
+362.8411	245951
+363.83472	820674
+364.83807	103641
+365.8316	195654
+
+NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2504.8
+PRECURSORMZ: 391.80481
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 122
+73.00728	35826	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.0468	39971
+74.01507	30362	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97613	42210
+85.00726	39218	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	36870	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98776	40502
+90.49173	45364
+90.99559	27944
+91.05424	30969
+95.9761	22043
+97.00721	20897	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01511	61238
+106.94494	23188	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+107.47217	27740
+107.97608	102915
+108.47995	57727
+108.98386	33828	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.00729	67820	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+110.0151	58007
+117.9371	21693
+119.9761	44531
+119.99937	54729	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.00717	34394	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01507	72476
+125.46052	34042
+125.96443	203426
+126.45897	55841
+126.96295	200972
+127.46461	34183
+127.96147	56168
+130.94495	26910	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.9761	86933
+132.98379	60059	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97319	34141
+141.9371	26207
+142.94493	112323	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94345	129582
+143.976	29648
+144.94194	57527
+146.01498	170141
+147.02278	73125	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+155.97597	41708
+156.98387	30091	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.97296	26358
+160.93321	275102
+161.43491	39307
+161.93175	455646
+162.43341	49854
+162.93027	222075
+163.43188	35040
+163.92874	87935
+166.94495	27256	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+167.9761	40242
+168.94196	23075
+178.41779	25465
+178.91216	42363
+179.41618	34941
+179.91072	44525
+179.97597	100996
+180.41473	45014
+180.98386	75325	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99155	179822
+182.99496	33027
+191.95273	42602
+193.94974	25912
+195.9019	31066
+196.90054	74280
+197.89903	56754
+198.89754	38073
+203.92952	26883
+204.96051	26554	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+206.9763	20614
+214.92139	24094	"Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3"
+215.95273	137657
+216.96066	114687	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94974	119056
+218.95775	78085
+219.94693	30079
+237.8904	20626
+251.92937	726661
+252.93256	139554
+253.92639	717337
+254.92966	96889
+255.92346	195870
+256.92676	31453
+261.89026	21240
+263.88751	32346
+285.89047	103154
+286.89841	153754	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88745	151855
+288.89545	191413
+289.88464	85894
+290.89255	94385
+291.90131	37011
+321.86694	1209727
+322.87012	160656
+323.86392	1933824
+324.8671	247500
+325.86096	1138098
+326.8641	153575
+327.85797	360189
+328.86121	50951
+329.85492	25574
+356.83578	309802	"Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+357.84088	47489
+358.83282	517099
+359.83777	90974
+360.82986	440087
+361.83398	69329
+362.82694	180250
+363.83026	22548
+364.82376	28817
+391.80481	803866	"Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"
+392.80817	104528
+393.80167	1690056
+394.80502	232676
+395.79871	1517478
+396.80212	216255
+397.79572	817244
+398.79916	119227
+399.79269	220494
+
+NAME: 2,2',5,5'-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1967.4
+PRECURSORMZ: 289.92169
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 70
+72.98392	71693	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.0468	80242
+74.01507	336544	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	367713	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00728	138714	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	161851	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.0229	93097	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00343	567988
+92.50509	85530
+93.00199	198648
+96.98392	115879	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01507	404479
+99.02289	308638	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+106.51041	78043
+108.98396	201972	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99176	853173
+110.49343	97244
+110.99026	579734
+111.98881	85321
+122.01504	252879
+123.02286	360572	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.0307	133618
+126.97225	267640
+127.47623	73300
+127.97077	254758
+128.4747	72290
+128.96934	80746
+135.02289	83372	"Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3"
+144.96051	112378	"Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.95906	116038
+146.01498	100325
+146.99942	129562	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.02281	222398	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03059	135381
+149.03848	557144	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04626	1694279
+151.04958	235049
+158.99947	82437	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
+160.00728	74173
+169.96825	89886
+184.00725	795416
+185.01506	544444	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.00429	337156
+187.01213	154308
+193.96826	82187
+203.02562	305147
+205.02272	95630
+213.02127	202593
+219.98395	7135788
+220.98724	927331
+221.98093	4612360
+222.98428	591045
+223.97798	763507
+224.98137	92759
+253.94502	129445
+254.95282	3046484	"Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.95593	477836
+256.94983	2943332
+257.95288	384284
+258.94696	913976
+259.94989	106619
+260.94409	100056
+289.92169	4850866	"Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92505	625450
+291.91867	6226534
+292.92203	807667
+293.91571	2993889
+294.91898	378662
+295.91266	648459
+296.91586	79360
+
+
+NAME: 2,3',4,6-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1958
+PRECURSORMZ: 289.92172
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+74.01507	168854	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02292	192552	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00725	77142	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01504	81705	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+87.02292	61389	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+92.00343	345697
+93.00201	111447
+96.98399	67706	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01508	239063
+99.02291	155481	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98396	127841	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.99177	414078
+110.99027	278224
+111.02286	62866	"Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3"
+121.02834	84986
+122.01504	148529
+123.02286	210108	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03072	54174
+126.97225	181145
+127.47397	57521
+127.97076	165187
+128.9693	58802
+146.015	98418
+147.0228	89928	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+147.06548	86753
+148.03066	69753
+149.02322	1010868
+150.04628	971692
+151.04956	137323
+160.0072	56012
+177.09088	57300
+182.99928	55799	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00726	527912
+185.01514	327636	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.00426	222024
+187.01215	91797
+193.9682	60086
+203.02564	159382
+205.02277	57946
+205.08565	57595
+213.02129	110882
+218.97629	61407	"Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True"
+219.98398	3719134
+220.98724	579427
+221.98097	2286110
+222.98425	322337
+223.97798	390997
+253.94499	148375
+254.95299	329668	"Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.94209	187557
+256.94998	349915
+257.9393	94393
+258.94702	103314
+289.92172	4329966	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92511	612410
+291.9187	5407150
+292.92203	783945
+293.91571	2553950
+294.91888	377218
+295.91263	535235
+296.91598	73875
+
+NAME: 2,3',5',6-Tetrachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1964.7
+PRECURSORMZ: 289.92172
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+74.01507	4419034	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	6029389	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+85.00727	2330167	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01507	2539083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00343	10022139
+93.00198	3206603
+98.01509	7002333
+99.02289	5541008	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+108.98393	1858136	"Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.99176	9472445
+110.99026	7249389
+122.01502	2568782
+123.02285	6152980	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97224	4695100
+127.47616	1590950
+127.97076	4936486
+128.47467	1699812
+144.9839	1557854	"Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl"
+146.01492	1600908
+146.99951	1744582	"Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl"
+147.0228	3618044	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03066	2657064
+149.03845	9980351	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+150.04626	28800946
+151.04962	2782250
+169.96837	1575990
+184.00726	15267581
+185.01498	10438484	"Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl"
+186.0043	6247950
+187.01201	3361732
+203.02566	2998792
+219.98396	114490120
+220.98727	15845796
+221.98094	75084184
+222.98424	10050279
+223.97798	12443963
+224.98134	1557077
+253.94496	3163522
+254.9529	17607464	"Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True"
+255.94205	5443356
+256.94998	17173664
+257.95276	3018352
+258.94696	5393340
+289.92172	122066280	"Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"
+290.92508	15353658
+291.9187	154295952
+292.92203	20451212
+293.91568	61936836
+294.91894	9001801
+295.91263	11631765
+296.91598	1904012
+
+NAME: 2,2',3,4',5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2134.2
+PRECURSORMZ: 323.88272
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 89
+73.00729	1413012	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5112	828937
+74.0151	2308691	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02293	862082	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+83.97614	948542
+85.00729	1343116	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	1285818	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+91.49956	828504
+92.00346	4153861
+92.50514	619015
+93.00204	1172871
+96.98399	1005127	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01511	3613357
+99.02293	1828363	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97612	1159370
+108.98399	5734263	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.48568	742034
+109.98249	4221164
+110.981	1390199
+119.97619	789206
+120.98395	882507	"Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl"
+122.01507	3084588
+123.02289	2629704	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+124.03074	616613
+126.97229	8263970
+127.47397	1095289
+127.9708	8049811
+128.47246	890525
+128.96932	2529931
+131.97607	880075
+132.98396	1166189	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+134.01502	785739
+134.981	694237
+137.03859	789862	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+143.95277	1944843
+144.45679	667913
+144.95129	2619597
+145.45532	834756
+145.94984	1074221
+146.01508	3121011
+147.02284	2908670	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03067	2710110
+149.0385	3709466	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+157.99167	883768
+158.9995	623553	"Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl"
+162.93959	939836
+163.93811	645968
+181.99165	1207834
+182.99951	3261786	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00729	18871096
+185.01062	3407926
+186.00435	6227024
+187.00768	727016
+193.96832	875071
+205.92641	584848
+217.96838	6022010
+218.9764	5208298	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96542	4627166
+220.97346	3082795
+221.96242	1099147
+222.97046	618837
+236.98692	1136109
+238.98372	682602
+246.98245	1204291
+248.97952	815047
+253.94508	57280164
+254.94836	7761293
+255.94206	55440044
+256.9454	7009622
+257.93912	17478932
+258.94244	2150148
+259.93622	2007112
+287.90591	785468
+288.914	23386100	"Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True"
+289.9169	3832980
+290.91101	29685224
+291.91394	4005193
+292.90805	14183492
+293.9111	1775306
+294.90497	2984590
+323.88272	35021692	"Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88605	4293714
+325.87967	55625832
+326.883	7154100
+327.87665	34696428
+328.87997	4499654
+329.87372	11441034
+330.87711	1418243
+331.87076	1811195
+
+NAME: 2,3,3',4,5-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2258.7
+PRECURSORMZ: 323.88266
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 58
+74.01507	1480924	"Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02294	969196	"Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+85.00728	921775	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01508	788128	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00344	3230023
+93.00199	968051
+98.01511	2377935
+99.0229	1229602	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97609	1234356
+108.98396	4200307	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.98248	3404975
+122.01504	2039627
+123.02287	1803384	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.97226	5951016
+127.97076	5522212
+128.47243	704096
+128.96927	1830038
+131.97609	1113315
+132.9839	900849	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95276	2042551
+144.95128	2883706
+145.94977	1107744
+146.01503	2175366
+147.0228	1674502	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03064	1605556
+149.0385	3296970	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+182.99945	2475054	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00726	15100134
+184.99654	711499
+185.0106	2250271
+186.00429	4730404
+193.9682	768854
+217.96837	5214658
+218.97638	3481540	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96535	4231638
+220.9735	2006493
+236.98671	956661
+246.98244	932084
+253.94501	38403068
+254.9483	5545256
+255.94203	36823152
+256.94534	3474397
+257.93909	11322146
+258.94244	1595360
+259.93619	1010009
+287.9061	1353893
+288.91422	1334546
+289.90314	1845523
+290.91119	1870134
+323.88266	43504888	"Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88602	3190552
+325.87961	69130656
+326.88296	5999174
+327.87656	43809764
+328.87994	5217890
+329.87363	13903349
+330.87698	1536312
+331.87064	2172725
+
+NAME: 3,3',4,5,5'-Pentachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2316.2
+PRECURSORMZ: 323.88278
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+73.00732	876875	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+74.01511	2011304	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	860068
+85.00729	1040532	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.0151	1022134	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+92.00346	3116206
+93.00201	1008347
+98.01513	2732094
+99.02295	1703694	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97613	934995
+108.98399	4744768	"Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.9825	3377600
+110.98101	1075884
+122.0151	1821010
+123.02293	1686068	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+126.9723	6111749
+127.47396	862206
+127.97081	5795984
+128.96933	1829834
+132.98396	949485	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+143.95281	1700985
+144.95132	2217990
+145.94981	882647
+146.01504	1415864
+147.02287	1890160	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03068	1831282
+149.03856	2685573	"Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5"
+162.93965	883833
+181.99164	899784
+182.99953	2628383	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+184.00734	13264301
+185.01067	2448793
+186.00436	4226800
+217.96843	5755302
+218.97649	3884486	"Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2"
+219.96545	4241614
+220.97359	2342590
+221.96252	1004010
+236.98683	1022114
+246.98244	1003759
+253.9451	34761116
+254.94846	4932495
+255.94211	33294622
+256.94546	4374900
+257.93915	10524256
+258.9426	1364412
+259.93628	1144513
+287.90622	1272897
+289.9032	1959947
+291.90027	1307598
+323.88278	47302104	"Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"
+324.88611	6032019
+325.87973	75422216
+326.88306	9608936
+327.87665	47349400
+328.88004	6017132
+329.87369	15151001
+330.87704	1884597
+331.87082	2327663
+
+NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2305.4
+PRECURSORMZ: 357.84381
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 92
+73.0073	1335048	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.51123	663367
+74.01509	1204484	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97615	998969
+85.0073	968546	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	936857	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	938040
+90.99562	645830
+96.98392	624273	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.01512	2406776
+99.0229	635152	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97614	1442993
+108.48004	1052114
+108.98399	4852882	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48563	1050958
+109.9825	3702698
+110.98102	955794
+119.99947	774392	"Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10"
+121.0073	840742	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01508	2094049
+123.02284	876160	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96446	2576642
+126.96302	2626334
+127.96146	787590
+131.97607	1444228
+132.98396	1355399	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97305	811757
+134.98096	660191
+143.95281	6949772
+144.45444	783555
+144.95129	8602262
+145.45294	1003153
+145.94981	6544343
+146.015	2706630
+146.94833	1072226
+147.02284	3247631	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03064	1428140
+157.99167	880584
+161.43727	1004084
+161.93185	812571
+162.43571	1630895
+162.93036	647704
+163.43433	1031423
+168.96046	708801	"Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2"
+179.9201	936038
+180.91864	1703436
+180.98376	924600	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99162	3164480
+182.9994	3298858	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98872	1449937
+184.99651	991955
+203.92941	801798
+205.92648	847739
+215.9528	576653
+216.96071	1801653	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96841	15290175
+218.95776	1132590
+218.97171	3016501
+219.96544	9521972
+220.96875	1373041
+221.96251	1576848
+227.92937	662560
+229.92647	597331
+251.92946	3722046
+252.93759	3722838	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
+253.92647	4167814
+254.9346	3586176
+255.92349	1614014
+256.9317	1169147
+287.90616	31820882
+288.90948	4399560
+289.90314	40485136
+290.90652	5437886
+291.90018	19605134
+292.9035	2509861
+293.89728	4191456
+322.87485	2923034	"Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86426	1060358
+324.87192	4496002
+325.88031	1103428
+326.86893	2946534
+328.86588	924025
+357.84381	29869508	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84717	3866049
+359.84076	57028544
+360.84412	7236262
+361.83771	44783812
+362.84116	5676280
+363.83475	18634246
+364.83789	2427742
+365.8316	4302496
+366.83496	572278
+
+NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2357.8
+PRECURSORMZ: 357.84369
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 104
+73.00728	251454	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+74.01508	366070	"Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02293	367961	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+83.97616	294491
+85.00725	418892	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+91.49953	283128
+97.00732	392521	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01509	281507
+99.0229	311640	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.97608	369111
+108.98394	2181578	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.48558	387763
+109.98245	1440639
+117.93705	337337
+119.9761	662423
+121.00717	360073	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01502	771255
+125.96442	1266073
+126.4661	469269
+126.96294	1219177
+127.46696	284794
+127.96144	370956
+130.94495	291081	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.97609	1442170
+132.98392	280461	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97316	427863
+137.03851	291538	"Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5"
+140.90581	244690	"Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3"
+141.93709	752446
+142.94496	411002	"Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2"
+143.95274	3565736
+144.45436	410113
+144.95126	3051477
+145.4529	489107
+145.94975	2040617
+146.01498	660408
+146.94827	302051
+147.02278	1216762	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03061	1193733
+155.976	686115
+156.98384	241009	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+160.9332	479063
+161.43729	318829
+161.93172	885015
+162.43593	434564
+162.93028	514086
+163.43434	281251
+165.937	240996
+166.94475	296857	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+178.92156	572332	"Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3"
+179.92006	424405
+180.91855	279969
+181.99159	636678
+182.9994	1461336	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98869	498377
+184.99644	448225
+193.96831	312512
+201.91365	313873
+216.96062	658632	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96834	8389829
+218.95766	336845
+218.97162	1529098
+219.96535	5302854
+220.96874	812624
+221.96239	939484
+225.91354	407466
+227.91072	344461
+238.87964	396996	"Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5"
+250.87978	263145	"Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5"
+251.92937	1710636
+252.93752	1529643
+253.92641	1861917
+254.93452	1343625
+255.92345	771049
+256.93155	451566
+263.8877	253133
+273.84851	239282
+286.89822	293085	"Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True"
+287.90607	15321887
+288.90939	2391700
+289.90305	19137548
+290.9064	2805571
+291.90012	8967636
+292.90341	1243676
+293.89719	1968694
+294.90045	260167
+321.86688	456940
+322.87491	830664	"Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86408	1063280
+324.87186	1337288
+325.87997	909981
+326.8689	909766
+327.87738	399537
+328.86572	300288
+357.84369	12992713	"Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84708	1856743
+359.84064	23564186
+360.84399	3399987
+361.83758	18467184
+362.841	2580178
+363.8346	7369355
+364.83792	1125528
+365.83151	1612944
+366.83478	258171
+
+NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2356.1
+PRECURSORMZ: 357.84381
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 97
+73.00728	2001439	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.5112	888113
+74.0151	1842665	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97616	1526535
+85.00728	1628015	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	1366227	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	1248544
+90.99564	830658
+91.49023	894521
+97.00726	917867	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01511	3617165
+99.02293	870585	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+107.9761	2254180
+108.48005	1358138
+108.984	7655590	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.4786	1433628
+109.98252	5312850
+110.981	1364056
+119.97611	1175901
+121.00717	1206170	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01506	3341147
+123.0229	1207866	"Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3"
+125.96448	4264626
+126.963	3894158
+127.96148	1312804
+131.97615	2122677
+132.98395	2094210	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97311	1194141
+134.981	1058660
+143.95281	9675491
+144.45444	1069360
+144.95131	12390048
+145.45296	1478164
+145.9498	9017158
+146.01502	3783948
+146.94832	1226440
+147.02284	4203972	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03068	2326924
+155.97601	847179
+156.98384	888677	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+157.99176	1209532
+160.9332	1034838
+161.43747	884724
+161.93181	1728172
+162.4357	1288316
+162.93034	1094655
+163.43446	823267
+168.9418	1008663
+178.92152	917980	"Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True"
+179.92004	2443621
+180.91858	3005291
+180.96042	1552710	"Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2"
+181.9171	899890
+181.99164	4571687
+182.9994	5260609	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+183.98871	1973912
+184.99644	1452372
+204.96062	874804	"Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2"
+205.92647	841973
+215.95279	1051354
+216.96068	2733484	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.9684	22377460
+218.95779	1576934
+218.97174	4294898
+219.96542	14193202
+220.96875	2031920
+221.96251	2304943
+227.92946	916763
+229.9265	891234
+251.92946	5269947
+252.93761	5308805	"Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3"
+253.92647	5806923
+254.93456	5061928
+255.92364	2290014
+256.93173	1722982
+287.90616	45088884
+288.90945	6196442
+289.90314	59052752
+290.90646	7574166
+291.90018	28169676
+292.90353	3448884
+293.89725	5903061
+322.87488	3360516	"Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True"
+323.86414	1393039
+324.87201	5498215
+325.88	1072410
+326.86902	3467760
+328.86612	1026676
+357.84381	42607844	"Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84717	5473458
+359.84076	82236640
+360.84412	9960571
+361.83771	65406020
+362.8411	8307757
+363.83472	27444266
+364.83804	3473612
+365.83157	6450292
+
+NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2360.8
+PRECURSORMZ: 357.84372
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+73.00726	154588	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+73.51115	91322
+74.01509	134361	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97617	98881
+85.00727	170146	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01511	102755	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+90.49174	89333
+98.01509	225434
+107.9761	167810
+108.98396	759054	"Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.47864	122336
+109.98246	518143
+110.98093	103489
+122.01506	144111
+125.96446	384918
+126.96297	218407
+127.9615	97388
+132.98395	173538	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.97313	114920
+134.98091	80850
+143.95276	815390
+144.95126	946592
+145.45296	135219
+145.94977	711756
+146.01497	302571
+146.94824	145203
+147.02278	427874	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+148.03062	155194
+155.976	94804
+156.98393	95909	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+161.93175	198254
+179.92004	163013
+180.91862	247130
+180.98372	123165	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99158	243818
+182.9994	485271	"Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl"
+215.95264	95630
+216.96062	199742	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.96837	1874667
+219.96538	1460507
+221.96242	234049
+227.92929	97301
+251.9294	481983
+252.93759	283269
+253.92644	248543
+254.93457	392285
+255.9236	147868
+256.93167	91341
+287.9061	4360092
+289.90308	5085083
+291.90015	2231100
+292.90344	100469
+293.89719	614535
+324.87192	131577
+326.86899	86336
+357.84372	3741015	"Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"
+358.84705	137305
+359.8407	7998616
+360.84406	219766
+361.83765	6181728
+362.84106	418871
+363.83469	2647986
+364.83792	132998
+365.8316	613472
+
+NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2504.6
+PRECURSORMZ: 391.8049
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
+INCHI: 
+SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 111
+73.00729	686542	"Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H"
+83.97612	850771
+85.00726	799356	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+86.01504	566243	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.98778	744837
+90.49172	869000
+90.99555	556373
+95.9761	396846
+97.00728	396039	"Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H"
+98.01509	1184580
+107.4722	377646
+107.97611	1843994
+108.48001	947860
+108.98396	967585	"Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+109.00729	1650626	"Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H"
+109.47855	465996
+109.97317	377732
+119.97607	965078
+121.0073	645557	"Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H"
+122.01503	1032812
+125.4605	481384
+125.96442	2729466
+126.45908	832848
+126.96295	3234580
+127.46458	577505
+127.96147	1035292
+130.94495	446993	"Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2"
+131.97609	1901284
+132.98389	810102	"Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl"
+133.9731	832827
+142.94493	2009310	"Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.94344	3052032
+143.97606	912445
+144.94199	1849272
+145.00717	602062	"Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H"
+146.01498	2816083
+147.02275	992037	"Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3"
+155.97592	643607
+156.98392	515365	"Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl"
+160.93323	4261446
+161.43488	527440
+161.93172	5616810
+162.93024	4427104
+163.43192	385800
+163.92874	1136300
+166.9449	477973	"Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2"
+167.97598	532801
+168.94173	491041
+177.9138	520576
+178.91214	776584
+179.41621	717685
+179.91071	748976
+179.97597	1560750
+180.41482	687004
+180.90932	467136
+180.98372	739782	"Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl"
+181.99158	2960392
+182.99484	582080
+183.98863	664792
+191.95254	463413
+195.90207	515974
+196.90053	1237884
+197.89908	1155779
+198.89745	626518
+215.9527	2484207
+216.96065	2488143	"Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2"
+217.94972	1323736
+218.95773	1026709
+219.94688	524760
+227.9294	381561
+250.92168	860071	"Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3"
+251.92937	11578834
+252.93257	1989226
+253.92639	11297232
+254.92964	1216110
+255.92346	3549350
+256.92673	384236
+257.9205	422028
+263.88754	408944
+285.89041	1803433
+286.89853	2707007	"Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4"
+287.88751	2580656
+288.89554	3512341
+289.88452	658130
+290.89258	1751022
+291.88159	554055
+292.8895	424499
+321.86694	17859912
+322.87021	1279525
+323.86392	30706872
+324.86725	930191
+325.86093	19753512
+326.8642	1665235
+327.858	6149699
+329.8551	1037769
+356.83582	1109290	"Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True"
+357.84363	755315
+358.83286	2486036
+360.83002	2171418
+361.83694	707133
+362.82703	994409
+391.8049	14021705	"Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"
+392.80823	2225136
+393.8017	37165104
+395.79868	35567436
+396.80209	2538994
+397.79565	18712486
+398.79907	1073375
+399.79269	5893396
+400.79611	756458
+401.78964	1083357
+
+
+NAME: cis-Prallethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2097
+PRECURSORMZ: 286.00912
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+73.0468	3485
+76.03073	1644	"Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False"
+77.03854	32650	"Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+78.0464	7447	"Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
+78.91778	2961
+79.05421	56670	"Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+80.05754	4737
+80.91573	2058
+81.06987	117038	"Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07319	7959
+91.05422	23102	"Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+92.06198	2986	"Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
+93.06988	14246	"Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
+94.04131	2323	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	28791	"Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+102.04638	1524	"Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False"
+103.05421	25609	"Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+104.06206	3414	"Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
+105.06987	34198	"Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+106.07764	5773	"Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False"
+107.08547	6811	"Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
+108.09332	1405	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.1012	2065	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05417	4875	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08539	3852	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10109	9429	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11674	131100	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12013	13878
+125.0961	2212	"Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True"
+128.06197	3102	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+131.08553	2737	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05704	3447	"Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06474	6882	"Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
+134.07254	7743	"Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
+135.08041	1973	"Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True"
+141.06972	2602	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+147.06545	2056
+151.024	3887
+152.06171	2474
+153.0033	2716
+153.09091	9960	"Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
+155.08537	1426
+168.11444	4821
+183.08006	1611	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+192.98	1683
+193.04964	3039
+208.03142	1634
+209.01143	4096
+221.08415	2379
+265.01968	1850
+281.05096	1431
+361.02612	1588
+401.05399	2560
+415.10605	1637
+549.16034	1658
+
+NAME: trans-Prallethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2102.2
+PRECURSORMZ: 299.06155
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+77.03857	29518	"Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+78.04642	7631	"Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False"
+78.91779	1802
+79.05423	56765	"Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True"
+81.06989	100583	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07321	7537
+83.08548	2844	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+89.03858	1418	"Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True"
+91.05425	21011	"Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True"
+92.06204	1650	"Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False"
+93.06992	10489	"Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True"
+93.94123	1736
+95.08554	30522	"Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True"
+96.0933	1893	"Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False"
+103.05423	21984	"Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True"
+104.06204	3310	"Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False"
+105.0699	26431	"Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True"
+106.07321	5806
+107.0855	5804	"Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True"
+108.09332	1848	"Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10122	5441	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05421	1417	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.07763	1419
+119.08559	2463	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10115	10034	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11678	115400	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021	14638
+125.05972	2925	"Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+125.13243	1409	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
+128.06198	1960	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	1221	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08556	1872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.05708	3865	"Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.01358	1281
+133.06479	7864	"Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True"
+134.07256	7547	"Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False"
+135.1167	1294	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+138.98785	1304
+145.06476	1588	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04478	2719
+150.04439	1243
+151.02402	1378
+151.04156	1492
+153.09096	6850	"Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"
+154.09404	1629
+155.08533	1206
+167.05531	1414
+168.11443	4174
+173.94962	1526
+194.99611	1534
+211.06036	3222
+221.08429	2537
+227.02205	2978
+229.00137	1221
+239.09489	2157
+281.05093	2444
+283.0304	7340
+295.10284	1200
+299.06155	2721
+327.03543	2045
+341.0874	3375
+360.02823	1600
+387.00201	1986
+490.1243	1179
+
+NAME: cis-Resmethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2394.5
+PRECURSORMZ: 338.18805
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 74
+70.07769	3510	"Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
+71.08552	21197	"Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.04678	4767
+77.03856	8628	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	5465	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05422	23285	"Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06203	1944	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91578	1887
+81.06989	96153	"Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0732	7502
+83.0855	23717	"Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09337	2735	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10119	24189	"Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+86.10468	2479
+89.03863	2639	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	36454	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06204	4145	"Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06994	8173	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
+95.08553	26969	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.0934	2220	"Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False"
+97.10121	4761	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+99.11684	4921	"Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True"
+102.0464	3306	"Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
+103.05421	3584	"Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
+105.06991	6015	"Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
+107.0855	7005	"Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10118	7318	"Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10897	6989
+111.11683	5002	"Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+113.13242	3659	"Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True"
+115.05422	47963	"Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+116.05765	8746
+117.06983	8991	"Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
+118.07777	2249
+121.06471	8312	"Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
+123.11678	83964	"Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12018	9484
+125.13243	2098	"Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True"
+127.05419	4706	"Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
+127.14809	2727	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06203	177502	"Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06982	31044	"Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True"
+130.07781	2865
+139.05428	4981	"Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
+141.06978	38413	"Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+142.07774	12383
+143.08548	134305	"Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+144.08881	15731
+145.0648	6924	"Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07256	2016	"Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
+151.02396	2692
+152.06186	2647
+153.06976	4249	"Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
+155.06021	13523
+157.06473	5177	"Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
+165.06975	1897	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07332	3661
+170.07254	5459
+171.08034	39488	"Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08814	23004
+184.0881	2283
+191.00064	5279
+207.03218	3478
+210.01092	2131
+223.06355	3839
+239.09477	5068
+268.97839	1807
+279.17487	3177	"Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"
+281.05112	4049
+285.0094	2923
+285.07959	2107
+299.06152	4915
+355.06982	4485
+359.02862	3360
+
+NAME: trans-Resmethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2407.6
+PRECURSORMZ: 326.96612
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 59
+76.03077	6235	"Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	12240	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04644	15050	"Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05426	82590	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05761	11321
+81.06992	335579	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	21731
+83.04916	29385	"Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True"
+89.03862	15634	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	124019	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.06211	14026	"Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False"
+93.06996	23327	"Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True"
+94.04138	10329	"Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08557	69865	"Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+102.04643	12473	"Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False"
+103.05426	8861	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True"
+104.06209	7170	"Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	16792	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True"
+107.08557	19992	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10123	7041	"Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10907	13938
+115.05426	157655	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True"
+116.05762	25247
+117.06988	27691	"Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True"
+119.08554	11783	"Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True"
+121.06481	8628	"Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True"
+121.10121	29752	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11682	327467	"Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12019	31329
+126.0463	7522
+127.05415	17997	"Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True"
+128.06206	570465	"Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False"
+129.06545	101824
+139.05429	12926	"Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True"
+141.06987	120877	"Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True"
+142.07777	39941
+143.08553	382121	"Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True"
+144.08888	54648
+145.06479	32280	"Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True"
+146.07268	5936	"Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False"
+147.06563	14518
+147.08026	8246	"Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True"
+149.04482	6220
+151.11166	5992	"Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True"
+152.062	14102
+153.06979	5850	"Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True"
+155.06035	34942
+157.06483	17003	"Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True"
+161.05974	5743	"Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True"
+166.09874	14167	"Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False"
+170.07251	10417
+171.08035	112530	"Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"
+172.08826	62862
+203.14313	10474	"Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O"
+207.03226	8127
+239.09486	13133
+279.17438	14067	"Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O"
+285.00973	6077
+323.16406	7549	"Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"
+
+NAME: cis-Tetramethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2448.8
+PRECURSORMZ: 327.03519
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+70.07772	3204	"Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False"
+77.03857	16516	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.91779	3265
+79.05423	3114	"Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+80.06206	11895	"Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
+80.91577	6056
+82.07771	7123	"Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False"
+83.08552	6697	"Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True"
+91.05425	15744	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992	14017	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+93.94128	3024
+95.08553	9494	"Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06993	12040	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04131	2863	"Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False"
+107.04915	18566	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05692	11930	"Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10126	5001	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+121.06472	7453	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.1168	10641	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06204	3733	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+135.04404	32272	"Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+153.06984	2976	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08527	4164	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+164.07051	278034	"Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07387	29044
+167.05531	3470
+183.08028	15423	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+211.00819	4021
+211.06033	5791
+225.04283	13760
+225.11238	4767	"Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4"
+226.04178	4429
+227.0221	5511
+229.00142	4649
+239.09482	2864
+265.01965	3277
+266.99908	6288
+281.05106	3075
+282.05084	3896	"Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"
+359.02835	3395
+360.02795	3051
+
+NAME: trans-Tetramethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2468
+PRECURSORMZ: 327.03525
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 22
+77.0386	85960	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05426	185780	"Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+80.06209	39322	"Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False"
+81.06992	238572	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07327	18511
+91.05428	70720	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	81922	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04137	19517	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	74522	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06994	26822	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04917	218032	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05698	47704	"Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False"
+120.0808	17837	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.10122	38092	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11681	214163	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	18323
+135.04407	149140	"Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True"
+136.0394	27262	"Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True"
+164.07054	1199881	"Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07394	163046
+167.0855	14565	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+182.10455	14693
+
+NAME: Bifenthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2464.2
+PRECURSORMZ: 355.06982
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22ClF3O2
+INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
+INCHI: 
+SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+77.03857	56682	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05428	100368	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True"
+115.05423	122107	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+127.03537	55190	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+139.05417	57087	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.05103	322726	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+152.062	292204
+153.06981	394468	"Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True"
+154.07318	73353
+164.062	117682
+165.06984	3238298	"Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True"
+166.07752	3989494	"Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False"
+167.08099	657728
+168.08434	59478
+176.06198	72465	"Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+178.07765	460872	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08542	552822	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.0932	388519
+181.10103	5209914	"Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"
+182.10442	725352
+183.10777	59089
+
+NAME: Fenpropathrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2481.2
+PRECURSORMZ: 349.16678
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H23NO3
+INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+75.02606	21733
+76.03074	29588	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	105064	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	27807	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	69907	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06988	63172	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.04913	171589	"Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
+84.09336	60414	"Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False"
+88.03075	28879	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	32140	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	46676	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992	20062	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	21484	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08555	196618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.1012	651080	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True"
+98.10455	46424
+103.04164	30056	"Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N"
+109.06481	20103	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+114.03384	84286	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	147127	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04945	105405	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+123.0804	87746	"Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O"
+125.09609	349595	"Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True"
+126.0994	27717
+127.05423	26839	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+139.0542	55523	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.04935	33649	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06982	234500	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07312	31073
+151.02402	50197
+152.06195	372541
+153.06973	218476	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07329	44228
+155.0603	40137
+165.06982	21401	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05533	74360
+168.05702	57491
+169.06464	131102	"Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06793	20079
+177.0573	21624	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.06494	48570	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06027	46954
+180.08066	340758	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464	1984242	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06801	282913
+183.08025	39950	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+190.06497	31057	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05971	37224	"Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06734	23097	"Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.05997	122488	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	40348
+207.06775	61437
+208.07568	119643	"Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.08347	322968
+210.06744	257220	"Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"
+211.06042	41834
+219.0679	42983
+225.04282	93236
+227.02205	36968
+239.09485	76553
+247.09908	23685
+265.0733	507390
+266.07654	85455
+290.15393	29532	"Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO"
+299.06155	100278
+304.16953	40606	"Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO"
+334.14356	86672	"Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True"
+349.16678	32043	"Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"
+359.02826	32863
+
+NAME: cis-Phenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2517.1
+PRECURSORMZ: 344.97644
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 62
+71.08557	2068	"Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.04684	3255
+74.01511	2771	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+77.03858	17028	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	6383	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	34612	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06201	2646	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.06992	139601	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07329	10900
+83.08548	4451	"Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+85.10121	3210	"Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+89.03856	20323	"Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04649	3300	"Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05427	21053	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+93.06995	12634	"Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
+94.04136	2226	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	28649	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+97.10124	3940	"Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+105.06994	10218	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08556	8615	"Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10121	5332	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05421	24369	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.062	4087	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06989	2007	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06476	16522	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.1168	159763	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12017	20311
+127.05409	2537	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06204	13877	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	9809	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08556	2872	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+139.05412	6769	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06985	13690	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07776	3222
+145.06485	3199	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+147.06561	2715
+152.06195	14319
+153.06979	47488	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07768	19145
+155.08546	29344	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08885	7023
+164.06192	2460
+165.06982	39600	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07314	7208
+168.05693	45313
+169.06473	11368	"Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+181.06467	22646	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07252	15465	"Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08037	191193	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08824	50440
+185.09148	5285
+191.00078	2084
+193.04996	3269
+197.05969	2005	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
+207.03229	4256
+226.04187	8326
+235.11165	2640	"Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"
+252.07819	2175
+266.99912	2135
+281.05112	2430
+299.06162	2428
+355.0697	6142
+
+NAME: trans-Phenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2532.4
+PRECURSORMZ: 344.97592
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+73.04681	13420
+77.03858	52518	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	28011	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	189951	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05762	13406
+81.0699	671296	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	50495
+89.03859	85456	"Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04642	15755	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05425	99517	"Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.06212	10222	"Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False"
+93.06994	30829	"Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True"
+95.08554	142619	"Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+97.10126	8682	"Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.05421	10791	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	48131	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08554	43491	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.1012	17047	"Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05424	89082	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05759	19074
+121.10118	71248	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10449	9420
+123.1168	858460	"Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	93773
+127.05424	11767	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+128.06203	76050	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06982	53668	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+139.05417	29552	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06985	61809	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07764	15454
+145.06483	15527	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04478	19722
+152.06195	54945
+153.06978	212194	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07761	86475
+155.08539	129738	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09328	29425
+157.10109	10623	"Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13"
+164.06201	17449
+165.06981	177375	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07312	30136
+168.0569	209911
+169.06468	60402	"Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+181.06467	122415	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.0726	53973	"Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08034	808940	"Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08366	223484
+185.09157	14542
+193.07591	14464
+197.05942	16694	"Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2"
+198.06747	8806	"Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+209.01154	9507
+225.04285	10057
+227.02208	10678
+252.07805	12081
+
+NAME: cis-Cyphenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2652.8
+PRECURSORMZ: 375.18237
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 69
+76.0308	4979	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03858	42402	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	8623	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	98211	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.0576	11842
+81.0699	373502	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	20638
+83.04915	9802	"Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True"
+88.03082	3963	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03857	5668	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	45265	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	4737	"Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.06992	40490	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04136	6308	"Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	86727	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08891	8937
+97.06485	11502	"Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+97.10121	13769	"Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.05417	4774	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06989	23485	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08554	19232	"Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10122	12700	"Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04412	4320	"Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True"
+114.03388	14935	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	30482	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04941	10578	"Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.08559	5121	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10117	99111	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10449	10491
+123.11679	378371	"Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12021	39539
+126.04621	3840
+139.05421	13615	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.11174	22582	"Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
+140.04938	5227	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06981	30149	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07314	6038
+149.09592	5489	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
+151.02406	13523
+152.06197	84833
+153.06972	47916	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07307	9579
+155.06023	7438
+155.0854	7302	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06978	4995	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05531	23188
+167.10655	23884	"Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
+168.05695	20042
+169.0647	25870	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06805	3908
+177.05734	4641	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.07764	9313	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.0603	5629
+180.08072	42508	"Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	253709	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06807	37325
+190.06493	6970	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
+197.05975	11441	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06735	4936	"Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06003	26244	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03218	16884
+207.06807	15919
+208.03154	8365
+209.08353	41255
+210.08673	6747
+211.0605	5062
+226.04187	4267
+252.07782	10732	"Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
+299.06155	4258
+
+NAME: trans-Cyphenothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2656.7
+PRECURSORMZ: 365.31995
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
+INCHI: 
+SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 64
+75.02611	4378
+77.03859	35509	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	4554	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05425	78019	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.05759	7270
+81.06992	305071	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	21961
+83.08556	8374	"Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+87.04401	3452	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.03074	5432	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+91.05428	38140	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	32349	"Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04137	4757	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08556	70935	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08889	3834
+97.1012	10088	"Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True"
+103.0542	5766	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	18854	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08553	14383	"Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True"
+109.10126	8980	"Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+114.0338	14910	"Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	25587	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04938	10372	"Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.0855	5175	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06481	4597	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+121.10118	81102	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+122.10458	8481
+123.11681	320912	"Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12022	32617
+127.05429	3815	"Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7"
+139.05426	10204	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.11171	20968	"Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True"
+140.04938	5273	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06984	25699	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+149.04482	6578
+149.09604	4960	"Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O"
+151.02403	9407
+152.06198	71352
+153.06979	33407	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07314	6561
+155.08548	6155	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+167.05533	20198
+167.10664	16279	"Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True"
+168.05704	14904
+169.06467	21256	"Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+178.0649	6974	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.08545	8206	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08069	34821	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	207550	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06816	29384
+183.08026	5955	"Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+190.06496	5926	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05975	7559	"Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06731	3217	"Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.05997	20629	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.0323	12998
+207.10205	11773	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03143	7608
+209.08356	33809
+210.08681	4434
+223.06329	3229
+228.02113	3623
+252.07788	8357	"Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"
+355.06982	6181
+
+NAME: Flucythrinate_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2833.7
+PRECURSORMZ: 451.1593
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 73
+77.03861	47578	"Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04647	12606	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.05428	17752	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+89.03862	21908	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	22093	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05431	44702	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+94.0414	14884	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04922	24032	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+103.05429	10637	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06999	17936	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04141	8249	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+107.0492	208568	"Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.0525	24633
+114.03388	15984	"Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05429	52515	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04954	20987	"Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+117.06991	17562	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08565	9800	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06486	18386	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.04408	11835	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
+127.03095	33413
+128.06209	7807	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06988	13217	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08559	13625	"Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.04445	9814	"Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True"
+133.06486	25170	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07266	8643	"Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O"
+139.0542	13285	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06993	43487	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07774	9875
+145.06477	7872	"Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O"
+149.04489	16185
+151.02416	15217
+152.06204	84996
+153.06985	50974	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07765	14273
+155.06035	11997
+156.03812	24124
+157.04596	741528	"Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+158.04932	68372
+163.00771	22953
+165.00484	11601
+167.05547	9069
+168.05705	23979
+169.06476	25196	"Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.06155	59081	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
+173.04094	41608	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
+178.06508	14396	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+180.08073	59033	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06477	339918	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06821	48509
+183.08055	14893	"Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.03307	141135
+185.03645	13253
+190.06508	8658
+197.05983	29711	"Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06772	12695	"Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+199.0929	314386	"Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+200.09628	40481
+201.03586	19271	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
+202.0388	8323
+206.06018	26498	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03235	15731
+207.06795	15243	"Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False"
+208.07593	20273	"Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.01166	71986
+209.08366	64899	"Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08688	10189
+210.99083	7675
+225.04298	244372
+225.07846	244219
+226.04186	47316
+451.1593	18375	"Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"
+
+NAME: Flucythrinate_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2862.3
+PRECURSORMZ: 451.15881
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+75.02608	9835	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+78.04642	11877	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+90.04644	11871	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+92.06208	7175	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+95.04919	16920	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08556	19345	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05427	8719	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	6626	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04916	145936	"Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.05249	18718
+114.03386	12011	"Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	36857	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06983	10023	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08559	7378	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06478	13114	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+128.06198	6557	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+133.06477	21167	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.03618	6817	"Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2"
+141.06984	26395	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+145.10106	8976	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+151.02406	7548
+152.06195	11820
+153.06979	34890	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07327	8230
+155.08554	9240	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.0379	21817
+157.04588	548015	"Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True"
+158.04922	48818
+168.05705	12295
+169.03459	8562	"Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4"
+169.06462	22589	"Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.06145	38776	"Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O"
+173.04086	17505	"Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2"
+178.07767	7732
+180.08067	27264	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	183257	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	17540
+183.08017	12481	"Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.03294	90567
+184.08815	8372
+185.03638	6447
+197.05974	8016	"Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+199.0928	214037	"Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"
+200.09621	18311
+201.03571	30565	"Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True"
+206.06012	15284	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03229	15547
+207.10191	11469	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+209.08356	37763	"Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08676	6151
+210.99084	6629
+211.06044	7976
+225.04286	126499
+225.07837	142583
+226.04186	36572
+227.02212	21444
+266.99918	6939
+281.05106	7481
+283.03043	6404	"Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2"
+285.00973	9335	"Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F"
+299.06162	5597	"Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"
+
+NAME: cis-Fenvalerate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2945
+PRECURSORMZ: 419.1279
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+75.02608	14592
+77.03857	59264	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	17589	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05424	12359	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+88.03068	11536	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03858	111874	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04639	17455	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05426	37782	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.08555	16786	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05421	34196	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.0699	13386	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+113.01526	26712	"Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True"
+114.03378	33206	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	155035	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06203	64961	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06986	40815	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+124.00746	61833
+125.01525	1120647	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01859	112807
+127.01228	363147
+128.06203	41546	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06982	15483	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08546	12477	"Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.03087	90597	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
+140.04958	12352	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.01009	65617	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.06985	132381	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+143.00719	13904
+147.03142	35364
+151.02403	31766
+152.00226	300698
+152.06195	132072
+153.06975	77394	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+153.99933	56006
+154.07773	15741
+155.0602	16457
+165.06978	15733	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.06209	205940	"Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+168.0569	58484	"Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03464	41486
+169.06471	162993	"Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.0126	11503
+170.07259	35482	"Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False"
+171.00203	11332	"Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl"
+178.0649	17341	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06042	13127
+180.08061	85110	"Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06465	479338	"Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	69678
+190.06514	11516	"Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3"
+197.05952	60943	"Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06729	29730	"Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06001	44585	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03223	29534
+207.06813	23357
+208.03139	26373
+209.01155	16664
+209.08351	115820
+210.08673	22656
+223.06335	12484
+225.04283	602857	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07832	590504
+226.04164	90837	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+285.00961	12327	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+419.1279	30668	"Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
+
+NAME: trans-Fenvalerate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2965.3
+PRECURSORMZ: 419.12869
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 82
+71.08554	7711	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+73.04681	10862
+77.03858	16299	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424	8628	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06208	3330	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+80.91576	3133
+81.06988	3747	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08556	3097	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+87.04416	3656	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.03076	3573	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03856	28448	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	16170	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995	3924	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04134	13047	"Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	3618	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.0934	3031	"Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12"
+102.04642	3711	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05428	5490	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06204	3832	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	7059	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+109.10121	3341	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+114.03381	7158	"Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05422	19832	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06208	20080	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06985	12445	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06476	6311	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+124.00743	14435
+125.01526	302741	"Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01864	26226
+127.01229	74137
+128.06198	12554	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06985	6061	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08563	7320	"Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+139.03091	26390	"Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl"
+141.01016	18461	"Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO"
+141.06985	36405	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+147.06546	8247
+149.04478	6476
+151.024	9991
+152.00227	4231
+152.06195	30126
+153.00325	3032
+153.06982	19135	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+153.99933	13681
+154.0777	7049
+155.08548	5171	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06982	5298	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.0733	3468
+167.06207	54223	"Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True"
+168.05696	14804	"Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03462	36311
+169.05924	21108
+179.08546	4064	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08073	15938	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	111029	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06819	8898
+183.0804	6012	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+191.00081	5435
+192.97998	3358
+196.97513	10079
+197.05966	7276	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.06732	7332	"Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+206.06024	6273	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.10207	3838	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.0313	7578
+209.08366	10678
+210.08675	5559
+211.99058	3792	"Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO"
+223.06364	3465
+225.04283	148599	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07834	87530
+226.04158	29587	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.0221	15595	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+228.02106	6429
+229.00133	8917	"Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2"
+251.00397	3618
+265.01971	5738
+267.99817	3123	"Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN"
+283.03036	11754	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
+324.98624	3642	"Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl"
+341.01706	3741	"Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl"
+419.12869	8535	"Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"
+
+NAME: Deltamethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3045.5
+PRECURSORMZ: 489.12466
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Br2NO3
+INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 144
+73.04682	6109
+74.04641	4386
+74.97178	1157
+76.03079	4920	"Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	15839	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	3383	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92563	1996
+80.06211	2591	"Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91576	2614
+81.92363	3400
+85.1012	4531	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+87.0441	1854	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.95096	1647
+89.0386	5018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+89.95053	1151
+90.04645	893	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05428	30144	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0621	10288	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994	18118	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	2501	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+97.1012	1073	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+102.04642	3174	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+104.06209	4116	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06993	3640	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.0414	3391	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+107.04924	3037	"Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.1012	2807	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+113.13238	1370	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+114.03397	3197	"Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+116.062	3106	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.01863	3231
+120.05693	1520	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+128.06209	3048	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06984	2893	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+133.01356	2148
+133.10121	2847	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.10908	971	"Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14"
+135.11681	1928	"Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+138.00792	1124
+139.05431	3624	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+142.07771	2077
+147.06555	9190	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+149.13249	1731	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.14793	1058	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
+152.06206	4040
+153.00334	3192
+153.06976	1741	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.98259	1623
+155.0855	2016	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+162.96991	2227
+163.06074	1642
+164.94897	4087
+166.07318	1655
+166.92834	2539
+167.0554	3177
+169.03461	7625
+171.01392	4434
+171.98817	51678
+174.99394	1043
+179.03442	2660
+179.08551	1281	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+179.96428	1900	"Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2"
+180.08067	16942	"Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+180.98013	1804
+181.0647	88628	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06799	8941
+182.95955	2271
+183.27495	887
+184.0881	943
+191.00095	9064
+192.00044	3494	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+193.04985	3576
+197.05959	3886	"Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+197.13219	1585	"Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17"
+197.97476	1910	"Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3"
+203.00092	982
+206.06027	4348	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03229	40656
+208.03137	5965	"Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO"
+209.0116	5472
+209.08368	2994
+212.06384	4079
+213.00639	2981
+213.05748	1351	"Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3"
+215.08551	1759	"Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+215.98541	2730	"Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3"
+221.08437	4719
+222.08392	2104
+223.02722	1109
+224.02643	1093
+226.04184	8433	"Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2"
+229.00143	10038
+230.98068	1621	"Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br"
+234.9727	1028	"Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO"
+240.0943	1187
+248.98883	1568	"Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO"
+250.90617	6525	"Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True"
+252.90463	24991
+252.98344	2526	"Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2"
+254.90257	8882	"Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
+254.96288	1930	"Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3"
+265.01978	5779	"Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO"
+266.01993	3206
+266.99918	13519	"Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
+267.0686	2400
+267.99817	4604
+268.97842	5193	"Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3"
+270.97528	2364	"Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO"
+271.02756	1676
+279.07202	2095	"Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br"
+285.00973	1242	"Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3"
+285.07947	5094
+286.00916	2061	"Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3"
+287.00653	2243	"Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO"
+295.10263	1817
+300.06073	4617	"Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2"
+302.05896	985
+323.00699	2381	"Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO"
+324.98645	4040	"Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2"
+327.99686	1275	"Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2"
+339.03857	3477	"Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO"
+341.01767	5920	"Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2"
+342.01788	2554
+343.99786	1644	"Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3"
+344.97632	1961	"Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3"
+345.97668	2638	"Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N"
+355.06986	3949	"Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO"
+357.0657	4465
+387.00247	2777	"Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2"
+387.07144	1639
+399.00595	1401
+400.98492	1093	"Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"
+401.98511	1228
+413.05759	928
+415.10706	2801
+416.10822	2490
+429.08856	3227
+430.08932	2048
+431.08691	2595
+432.08722	1382
+447.34723	2964
+475.07217	3739
+475.14255	2122
+504.10764	1890
+
+NAME: Chlorpyrifos oxon
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1968.1
+PRECURSORMZ: 307.92197
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11Cl3NO4P
+INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 93
+75.02606	5795
+77.03854	8689	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421	10229	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+80.91576	6251
+80.97361	34554	"Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True"
+87.99484	7710	"Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN"
+90.99433	15903	"Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True"
+91.05423	7956	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+97.10118	13163
+97.97922	75207	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.98415	134531	"Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+99.97622	21345
+105.06988	7870	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.94496	82884	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94201	59882
+109.0049	233500	"Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
+110.93906	9710
+113.97414	12154	"Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO"
+119.08546	6909	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.94204	5589
+131.0855	6320
+132.94806	14900	"Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3"
+133.95584	27539	"Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N"
+134.94505	5844
+135.11684	7455
+135.9529	17775
+145.10114	7791
+149.95064	17171	"Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P"
+151.94777	10507	"Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP"
+159.11674	7871
+160.9429	12961	"Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False"
+161.95078	7424	"Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True"
+163.9478	10746	"Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP"
+167.91679	37317	"Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP"
+168.92459	131890	"Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
+169.91383	44483
+170.9216	134959
+171.95169	16125	"Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N"
+172.91875	37535
+177.9455	15520	"Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P"
+179.91682	20829	"Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True"
+180.92459	13340	"Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False"
+181.91373	8671
+182.92175	6792	"Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4"
+187.14789	7921
+189.16356	6040
+189.98181	32077	"Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P"
+191.97899	10723	"Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP"
+196.91951	281194	"Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False"
+197.92316	30739
+198.91653	253516
+199.92435	24542	"Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP"
+200.91356	81410
+201.92142	8257	"Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P"
+202.91087	7596
+205.93243	9174	"Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP"
+206.94031	29286	"Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P"
+207.92946	13213	"Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P"
+208.93724	30536	"Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4"
+209.92729	15647	"Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True"
+210.99078	7417	"Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P"
+211.92448	8101	"Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP"
+223.94295	19304	"Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P"
+225.04277	8244
+225.94009	15950	"Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP"
+229.19476	6663
+240.90929	6439
+241.91696	541866	"Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
+242.92032	32488
+243.91408	347865	"Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
+244.21399	13134
+244.91745	20500
+245.9111	54352
+251.93748	6728	"Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True"
+257.22623	11696
+259.88275	13548	"Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True"
+261.88052	17356	"Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP"
+268.97821	12675
+269.94836	381008	"Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True"
+270.9516	33395
+271.94546	246556	"Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
+272.94907	16751
+273.94244	31812
+277.89368	73737	"Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True"
+279.89072	73106	"Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
+281.88782	18790
+287.91391	8471	"Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True"
+297.97955	174921	"Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"
+298.98257	14997
+299.97653	108395
+300.06042	20068
+300.97998	10650
+301.97369	11266
+
+NAME: lambda-Cyhalothrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2585.3
+PRECURSORMZ: 449.1003
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H19ClF3NO3
+INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 41
+75.02607	21074	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+77.03859	83914	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05426	26414	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.0386	23474	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05427	104355	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06997	21923	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04917	29882	"Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+109.04479	23297	"Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F"
+114.03384	26572	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	106324	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04951	47140	"Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+127.03536	34574	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+139.05426	41828	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.05103	964333	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+145.0258	25674	"Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3"
+151.02406	30861
+152.062	254284	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+153.06979	169294	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07324	23030
+155.06026	22386	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+159.0416	34850	"Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2"
+161.05722	300326	"Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+168.05693	68358	"Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.0647	105447	"Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+177.02759	26019	"Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True"
+178.06508	33451	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+179.06032	35785	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08073	329106	"Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.0647	2081925	"Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804	271768
+183.08037	39087	"Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+197.03386	577028	"Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+198.03719	75738
+199.03093	162571
+206.06004	49001	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.06796	63048
+208.07571	122351	"Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.08357	274066
+210.08684	63100
+225.04288	61505	"Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+314.07883	29814	"Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"
+
+NAME: Tefluthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1811.8
+PRECURSORMZ: 383.08758
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H14ClF7O2
+INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
+INCHI: 
+SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 26
+77.03858	280385	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+87.02296	197477	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+91.05427	592372	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06993	244846	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+101.01977	347618	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+107.02916	336119	"Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F"
+125.01978	262532	"Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2"
+127.03537	2989056	"Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+128.03871	229570
+137.01971	578238	"Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2"
+141.051	5219536	"Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+142.05437	476028
+143.01024	233560	"Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True"
+145.02589	279103	"Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True"
+157.02585	445659	"Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True"
+159.04155	316456	"Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True"
+161.05719	1793897	"Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True"
+163.01645	236417	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True"
+165.02583	359237
+176.02438	404157
+177.03206	17756670	"Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True"
+178.03536	1512541
+191.01131	191421	"Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O"
+197.03381	3212558	"Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"
+198.03716	273577
+199.03088	1031588	"Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"
+
+NAME: Transfluthrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1902.5
+PRECURSORMZ: 338.04614
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12Cl2F4O2
+INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
+INCHI: 
+SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 55
+72.984	135721	"Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True"
+75.00414	219782	"Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2"
+77.03861	315433	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05428	257644	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.01356	97454	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
+81.06994	152393	"Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+84.984	229683	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.99969	168153	"Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+89.03863	137478	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	3563412	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05762	315817
+92.99474	83785	"Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3"
+93.06996	335026	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04919	129490	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+99.00413	221285	"Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2"
+101.01979	117413	"Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2"
+108.96071	248360	"Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.06489	358466	"Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+110.95774	222972
+112.00748	80571
+113.00092	81353	"Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4"
+113.01527	193389	"Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True"
+115.03094	103570	"Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
+119.06043	291199
+120.96069	114854	"Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True"
+122.95774	176220
+124.9556	85831	"Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O"
+125.01534	365426	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03094	3306818	"Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.03433	382819
+129.02795	1121039	"Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
+130.03139	119634
+137.00095	144372	"Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4"
+137.05975	161977	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+141.02591	120028	"Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2"
+143.01034	1309310	"Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True"
+144.01375	84344
+149.04486	111851
+153.01015	198105	"Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO"
+155.00717	75117	"Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O"
+160.99196	75411	"Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2"
+163.01645	7489238	"Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"
+164.01984	577055
+165.00458	1073062
+166.00792	77233
+167.00162	169406
+176.99576	159450	"Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O"
+189.03212	188907	"Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4"
+191.00232	80325	"Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True"
+243.07919	162500	"Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4"
+292.99878	141189	"Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True"
+307.05072	95586	"Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O"
+335.04565	602262	"Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"
+336.04907	95435
+337.04263	191767
+
+NAME: cis-Permethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2686.3
+PRECURSORMZ: 375.05478
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
+INCHI: 
+SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+77.0386	122044	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646	35948	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05428	34425	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.03862	174542	"Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04647	31073	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05429	436047	"Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+115.05429	138131	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+127.03095	550642	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06209	175988	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02797	251794
+130.03139	31150
+139.05423	29418	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06988	37237	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06201	128686
+153.06985	427458	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07765	168769
+155.06033	40228	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.08548	351746	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08885	39178
+163.00758	308163	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00464	205199
+165.06987	430868	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07327	64548
+167.00165	29505
+168.05693	454171
+169.06032	80604
+181.06476	223111	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07265	136206	"Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.08038	2873350	"Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08372	449815
+193.07593	32400	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
+218.04939	30618
+219.08066	36934	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+225.04292	31963	"Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2"
+255.05728	70393	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
+
+NAME: trans-Permethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2701.9
+PRECURSORMZ: 375.05478
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
+INCHI: 
+SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 39
+77.0386	89998	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05428	24399	"Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+89.03861	144267	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04646	28973	"Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6"
+91.05429	419906	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	39375
+93.06997	44665	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04922	32163	"Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+108.96074	24573	"Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.06482	34539	"Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+115.05427	152096	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.0576	22450
+119.06042	31463
+127.03095	532000	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06209	151615	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02797	244909
+130.0314	21956
+139.05424	44160	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06988	69483	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06203	105191
+153.06985	358315	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07767	143242
+155.08548	264732	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08887	42405
+163.00758	318749	"Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00462	200413
+165.06987	357098	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07333	54206
+167.00165	36417
+168.05696	389725
+169.06036	90372
+181.06477	171677	"Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.07266	120269	"Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False"
+183.0804	2148120	"Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.08377	342251
+185.08702	25043
+193.07596	31093	"Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl"
+219.08066	22534	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+255.0573	44634	"Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"
+
+NAME: cis-Allethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2071.8
+PRECURSORMZ: 285.00964
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+77.03857	28189	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04641	3627	"Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
+79.05422	114084	"Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+80.05756	7447
+80.91576	5079
+81.06988	167646	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07324	15296
+83.0855	5395	"Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
+91.05424	44509	"Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+92.06205	7027	"Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False"
+93.0699	41981	"Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+94.04133	7185	"Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08552	41118	"Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+96.08888	4779
+97.1012	8812	"Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True"
+104.06192	2446	"Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False"
+105.06988	26241	"Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+106.07774	3017	"Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False"
+107.08551	15735	"Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
+108.05694	20025	"Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10114	7918	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04401	2981	"Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
+111.11678	5504	"Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+116.06206	2359	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+119.08556	7810	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.06475	17662	"Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+122.06799	2713
+123.11676	161507	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12018	16329
+125.0596	5034	"Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+128.06195	4120	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+130.07761	2114
+133.06482	5107	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+134.07256	3275	"Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08032	5794	"Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08823	33292	"Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09152	6315
+149.13231	2844	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+150.04417	5103
+153.09084	12718	"Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+168.11429	5728
+193.04967	3075
+210.01076	3623
+221.08417	4618
+223.06361	4912
+240.09386	3075
+252.98322	1767
+285.00964	7726
+326.96594	1685
+356.06967	6731
+417.03497	1843
+
+NAME: trans-Allethrin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2075.1
+PRECURSORMZ: 301.05789
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 47
+77.03854	47154	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04639	11001	"Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False"
+79.05421	185043	"Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True"
+80.05749	14070
+80.91573	3163
+81.06986	245694	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0732	16380
+83.08545	3569	"Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True"
+91.05421	117345	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True"
+92.05756	10904
+93.06988	65191	"Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True"
+94.04131	10420	"Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.0855	63316	"Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True"
+96.08887	6089
+103.05421	4124	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06985	33523	"Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True"
+106.07327	6329
+107.08549	34703	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True"
+108.05691	31851	"Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False"
+109.10116	10746	"Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+111.04398	3585	"Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True"
+111.11684	3119	"Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True"
+115.05418	3425	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04904	8690	"Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06473	30147	"Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True"
+122.10892	4851
+123.11674	260756	"Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+124.12011	26556
+125.05964	7241	"Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True"
+133.06473	5951	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.08037	3383	"Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.08816	55709	"Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09142	7685
+139.11165	3724	"Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True"
+153.09082	21039	"Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"
+154.0775	3701
+165.06969	2825	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.05522	4493
+168.11432	8785
+209.01143	3741
+221.08417	3143
+227.02193	3590
+237.16348	3050	"Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"
+281.05087	4505
+285.00961	6199
+355.06961	4563
+359.02817	5503
+
+NAME: cis-Cypermethrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2809.3
+PRECURSORMZ: 415.03662
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 80
+71.08553	9519	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+73.0468	6543
+75.02607	13304
+76.03078	5603
+77.03856	50472	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04641	10999	"Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05423	85538	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06203	4496	"Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.0699	16871	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.0777	6905	"Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+83.08553	8188	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98397	4436	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+89.03857	6375	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	23828	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06205	17591	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06992	48544	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07774	72686	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+95.08554	20713	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.08881	5993
+97.10124	5001	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+99.11686	4058	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+103.05421	5792	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06992	15398	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08553	13278	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+115.05421	32285	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04942	19272	"Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.0855	4808	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+123.11676	7641	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+125.01533	5886	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03088	102233	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.062	22950	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	11900
+135.1167	7001	"Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+140.04935	5764	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.06984	35669	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07774	5538
+145.10089	7786	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.06545	12140
+151.02405	6605
+152.06197	36771
+153.00331	6812
+153.06972	33055	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.06033	4182	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+163.00751	51893	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01082	5093
+165.00455	23021
+165.06975	6434	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.00156	7461	"Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O"
+169.06454	26034	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.06796	4715
+172.99597	39000
+173.94968	5611	"Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO"
+174.99385	20628	"Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO"
+178.0649	12688	"Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3"
+179.06033	5617	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08066	33155	"Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06467	392954	"Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06804	43407
+192.98001	5461
+194.99583	4050
+197.05963	14743	"Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.95419	3943
+206.05998	27828	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	23960	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.10181	17154	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.07565	23728	"Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True"
+209.01155	12704
+209.08348	70404	"Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08675	12542
+214.98561	4107
+221.0843	5177	"Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2"
+223.06351	6795	"Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+225.04283	4609	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+226.04163	5544	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+265.01968	5158	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01938	4396
+281.05102	7803	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+285.00958	40974	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+301.05817	4633	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
+355.06967	4065	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+
+NAME: trans-Cypermethrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2817.3
+PRECURSORMZ: 402.05316
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 72
+73.04679	3509
+74.01511	2261	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02609	2869
+76.03075	3016	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	16047	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05424	7453	"Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06206	2388	"Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+81.06988	2519	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08549	7231	"Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.9839	1955	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+88.03084	2517	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03854	3574	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05425	101230	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	9216	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06989	9131	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.08554	4709	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10115	2066	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+103.05426	2120	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.0699	3128	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+108.96059	5691	"Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.1012	12494	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.95766	3904
+111.11688	4360	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+114.03378	8329	"Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05421	10458	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04945	10456	"Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+119.08559	8639	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+125.01535	4442	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03088	134997	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14812	1974	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06206	14550	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	44678
+139.05418	5345	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+141.06978	13197	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07317	2650
+151.024	6578
+152.06195	34139
+153.00328	2060
+153.06969	19302	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07759	3718
+155.08546	1757	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00752	74164	"Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01102	4619
+165.00453	45763
+167.00159	8144
+167.05534	8536
+168.05722	8969	"Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03461	12391
+171.01372	3002
+178.07736	1802	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.05977	1728	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08063	25663	"Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06464	155107	"Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06812	22920
+183.08025	2917	"Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"
+184.0881	1895	"Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
+190.06461	1757	"Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3"
+197.05956	5178	"Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+206.06014	12266	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.03224	2283	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.10194	5075	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03134	6571	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
+209.01152	2267
+209.08368	31139
+210.08688	4182
+227.02203	19844	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+241.09155	2702
+251.85982	2059
+265.0199	4373	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01984	2284
+299.06152	3833
+355.06976	2155	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+
+NAME: cis-Cypermethrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2831.8
+PRECURSORMZ: 415.03766
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 95
+75.02606	2479
+76.03075	5060	"Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	30262	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	9764	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92562	2559
+80.91579	3733
+81.0699	2274	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07768	2193	"Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+88.03082	4924	"Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4"
+89.03859	7018	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	40841	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	8519
+93.06996	7515	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+97.10124	3178	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.03635	2416
+108.96067	5015	"Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.10117	10180	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.10908	2219
+110.95767	3711
+111.11683	3690	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+113.03851	2012	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.03384	7723	"Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.03095	4045	"Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True"
+116.04947	10707	"Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+118.99786	1934
+119.08545	10171	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.97701	5015
+123.11667	2746	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+127.03088	116149	"Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06203	15531	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02792	39836
+130.07767	2397
+131.04927	5666	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+131.08554	6570	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.01347	3152
+135.06244	1804
+139.05424	5494	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+142.07771	3623
+146.93837	1912
+149.04478	6348
+153.00304	2845
+153.06978	29359	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.0855	7731	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.03806	2969
+163.00751	67781	"Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01086	4341
+165.00459	47240
+166.00784	2732
+167.00146	5586
+168.05701	9867	"Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+171.95164	3433
+178.06509	5988	"Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3"
+178.96446	2215	"Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2"
+179.06035	4485	"Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl"
+180.08069	22605	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+180.98021	2986	"Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2"
+181.06468	170043	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06808	3574
+191.00093	6119
+192.00035	3319	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+193.04985	2668
+194.99602	3895
+196.97522	2164	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+197.05966	14805	"Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+197.97456	2704	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
+198.06744	4705	"Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"
+207.03229	40969	"Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+207.1019	12659	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03154	12792
+209.01154	9948
+209.08345	26375	"Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08666	2158
+211.06046	6684
+222.08366	2552	"Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N"
+223.0634	4123	"Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+228.02101	3223	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+248.98839	2886	"Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O"
+250.96756	3242	"Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl"
+265.01987	2606	"Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O"
+266.01932	2399
+281.05106	13683	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+282.04999	6076
+295.10315	2243
+301.05823	1745	"Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2"
+302.05862	3225	"Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True"
+341.01758	4932	"Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2"
+355.06979	3015	"Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"
+356.06943	2705
+361.02551	1956	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
+415.03766	2093
+415.10611	2925
+416.03723	1940
+418.99466	1995
+429.08844	5174
+489.12549	1773
+
+NAME: trans-Cypermethrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2841.7
+PRECURSORMZ: 415.03699
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 141
+70.07774	387	"Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False"
+73.0284	1680	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+74.01511	790	"Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02606	2066
+76.03075	830
+77.03857	6113	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04643	2696	"Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.05423	4449	"Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+80.06201	907	"Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False"
+80.91578	1713
+81.06991	3076	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92355	1232
+84.09341	644	"Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+87.04411	2008	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03859	1487	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05426	28205	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06204	2611	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06991	3649	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04135	3047	"Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08554	4562	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+96.08891	1586
+100.05191	378	"Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False"
+102.04644	789	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+104.062	1408	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06989	4722	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07782	885	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.04913	12008	"Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.96064	1208	"Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.10128	5701	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+114.03393	2279	"Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True"
+115.05424	7598	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04948	6013	"Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True"
+117.01867	700
+117.06986	3548	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07323	2268
+119.08559	3319	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05701	1622	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.06468	985	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+126.04633	954
+127.03089	37317	"Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.062	4431	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02788	13118
+130.07761	978
+131.08556	1414	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.01355	810
+133.06482	3957	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+135.11687	864	"Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+137.0085	715
+137.13235	1233	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+138.98779	429
+139.05421	2414	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+140.06206	821
+141.06982	12231	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07777	2574
+143.08553	2508	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.10126	1539	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.06552	1339	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+147.11678	701	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+149.13258	730	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+150.0444	755
+151.02403	1825
+152.06195	8863
+153.06984	7239	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07762	1360
+154.98247	1118
+155.0603	2595	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.08553	3869	"Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.09312	594
+157.04588	15151
+161.13261	771	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.00749	21020	"Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+163.05417	1652	"Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+163.14807	1346	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
+164.01065	799
+164.94879	3281
+165.00453	11706
+165.06973	2089	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+165.16365	416
+167.00172	2043
+168.0571	4927	"Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False"
+169.03462	9278
+169.06461	9382	"Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+171.95175	1742
+173.1324	479	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.14815	531	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
+179.08539	789	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08069	6679	"Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.06468	35788	"Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"
+182.06798	5706
+184.0332	3314	"Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO"
+184.08801	3326	"Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False"
+191.00099	1197
+192.00058	453
+193.97964	420	"Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN"
+195.99545	829	"Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN"
+196.9751	3226	"Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3"
+197.05962	5945	"Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True"
+198.95433	3122
+199.0928	6009	"Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
+201.03603	450	"Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O"
+201.16351	589
+202.07754	644
+206.05988	6096	"Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+207.10191	1505	"Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3"
+208.03139	1951	"Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO"
+209.01154	747
+209.08369	18868	"Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"
+210.08688	3123
+212.98785	2222	"Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O"
+213.04038	1102
+214.98572	1209	"Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2"
+225.04286	13505	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+225.07803	4373	"Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"
+226.04179	2950
+228.021	1588	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+248.98802	2700	"Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O"
+266.01968	462	"Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2"
+266.99912	1961	"Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl"
+267.99829	1626
+268.97855	2959	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
+271.02768	687	"Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2"
+279.07223	434	"Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2"
+281.05112	1462	"Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O"
+283.03046	2330	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
+284.02988	1692
+285.00964	587	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+285.07953	1070	"Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O"
+286.00906	475
+295.10303	2431
+324.98648	1980	"Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2"
+326.96594	1368	"Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3"
+327.03546	724	"Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O"
+339.03839	687
+342.99686	985	"Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3"
+357.0661	2511
+359.02835	3686
+361.02506	1599	"Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"
+400.98431	928
+415.03699	1393
+416.10632	913
+491.12134	551
+
+NAME: cis-Cyfluthrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2764.2
+PRECURSORMZ: 401.0545
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 66
+74.01516	3085	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02612	5837
+77.03863	3309	"Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04647	7019	"Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+78.91786	2764
+83.08559	5681	"Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98397	3372	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+87.04411	2496
+89.03864	2790	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05431	104071	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05766	13388
+93.06998	6598	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+93.9414	2724
+94.0414	10717	"Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+104.06209	2446	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+107.04917	5222	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+107.08559	5580	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09358	2718	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+108.96073	2148	"Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+115.05425	3744	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08551	7665	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05713	2961	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+125.01531	2376	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03095	113874	"Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+129.02802	38935
+135.0625	2059	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
+139.05424	6908	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+149.04491	4342
+151.02414	13757
+152.06206	4237	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+159.06033	2846	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
+161.13252	2200	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.00761	69958	"Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01088	3431
+165.00465	35079
+166.07758	1999	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+169.03467	11647
+169.06454	10267	"Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.05272	13845	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.06052	6825	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
+177.05727	3428
+178.07768	5743	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+183.08054	2972	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+184.0881	9243	"Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN"
+198.07159	13404	"Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN"
+199.05534	85192	"Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.05859	18126
+205.05299	2987	"Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False"
+206.06009	190039	"Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03238	32947	"Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06338	10910
+210.99104	2988	"Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO"
+211.06055	3391
+215.05035	6742	"Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05824	3291	"Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06384	13436	"Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+224.05051	4861	"Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO"
+226.04163	2447	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.0222	37560	"Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+227.0398	23460	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.07744	3209
+285.07965	2812	"Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False"
+300.06085	2408	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+313.11368	2626
+342.99674	3076
+344.97629	2326
+
+NAME: trans-Cyfluthrin_isomer1
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2779.2
+PRECURSORMZ: 401.05386
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 77
+71.08553	5654	"Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+75.02609	9982	"Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO"
+77.03858	23059	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	13334	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06991	6305	"Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07772	2814	"Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False"
+83.08553	4858	"Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.98392	3303	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+85.1012	8366	"Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+89.03859	2585	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05428	148204	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06206	12517	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994	12385	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04137	3441	"Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08559	9405	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+98.99971	2559	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+105.06991	5326	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04919	4750	"Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.96065	8612	"Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+109.0649	18323	"Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True"
+110.95779	7642
+115.05418	2484	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.06031	13834
+120.97719	3115
+121.06478	8601	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+125.01537	7569	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03091	192499	"Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+128.06203	24238	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02795	61862
+130.06529	3159	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+132.02443	10838	"Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.04472	14805	"Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F"
+134.04019	4536	"Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+135.06249	2560	"Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F"
+139.05418	9493	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+151.02405	19048
+153.0034	5664
+159.06036	14681	"Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F"
+163.00754	103177	"Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01076	6876
+165.00456	64242
+166.00794	3034
+167.0016	11619
+167.0553	7972
+169.03462	11413
+169.06453	11784	"Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True"
+170.05249	25181	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.06046	10416	"Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F"
+172.06799	2355
+177.05739	9944	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.07767	2926	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.04915	16319	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
+181.06474	3814	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+186.04733	4016	"Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
+187.05502	6255	"Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
+198.07117	17756	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
+199.05527	155880	"Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.0585	19907
+206.06003	234217	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03232	29200	"Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06331	36186
+209.01152	2624
+210.99075	4236	"Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3"
+211.06047	4170
+215.05022	16705	"Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05827	4818	"Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+224.05057	6614	"Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3"
+225.04286	2917	"Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+226.04178	39322	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.02212	35676	"Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+227.03966	30702	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.02115	7105
+228.03928	6125
+229.0015	2603
+267.99799	3124	"Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO"
+268.97839	5515	"Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO"
+283.03049	5800	"Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"
+
+NAME: cis-Cyfluthrin_isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2787.2
+PRECURSORMZ: 431.08688
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 89
+71.08554	5063	"Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True"
+74.01513	2124	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+76.03078	3487	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03859	18424	"Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+80.91579	1602
+81.92351	1652
+83.08554	3725	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.0934	2952	"Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10123	7668	"Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True"
+86.9859	2126
+87.04417	1379	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+89.03864	3124	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05429	45029	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06206	9763	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+103.05426	3072	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06214	2947	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+108.96072	4580	"Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+110.95758	2118
+111.11694	2527	"Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15"
+116.0621	1543	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.01865	2833
+117.06992	6488	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+121.06479	5745	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11684	3375	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+127.03093	2731	"Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14804	1357	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+130.03131	2195	"Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO"
+131.08556	3803	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.02457	7497	"Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.01355	6658
+134.03998	2315	"Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+137.00851	1382
+139.05426	5191	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+147.06558	2892	"Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+147.11685	1742	"Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15"
+150.04443	1386
+152.06223	3001	"Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN"
+154.0777	3245	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
+159.06029	9955
+163.00755	53522	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+165.00459	5013
+165.06984	1787	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07327	2836
+170.05261	6118	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.95178	1675
+172.06805	1854
+177.05737	6502	"Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3"
+178.0778	1583	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08537	3084	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.06454	3396	"Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08037	2770	"Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"
+186.04735	4300	"Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False"
+191.00098	3315
+192.98027	2439
+194.99582	2261
+196.97519	4601	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+197.97458	1456	"Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO"
+206.06004	135483	"Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.03236	33009	"Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06332	12799
+208.03149	2114	"Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN"
+209.01161	8003
+209.08153	1624
+210.99095	1813	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
+216.05847	2887	"Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06377	2988	"Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+226.04187	19959	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.03975	18340	"Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+228.02124	6616	"Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO"
+228.03891	3488
+229.00153	3673
+230.98062	4905
+239.09496	3860
+265.02002	2442	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
+281.05118	5993
+282.05121	1573
+285.00973	4035	"Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO"
+300.06073	3752	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+301.05826	4161	"Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO"
+327.03558	2535	"Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True"
+341.01788	4116	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
+344.97607	4369	"Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3"
+357.06616	1962	"Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3"
+360.02817	2440	"Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2"
+399.00568	1941	"Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"
+400.98483	2213
+429.08865	2862
+431.08688	3223
+549.16266	1672
+
+NAME: trans-Cyfluthrin_Isomer2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2793.6
+PRECURSORMZ: 429.08887
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 104
+73.04681	4230	"Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F"
+74.01512	2702	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+77.0386	9757	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05425	4635	"Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+79.92564	2475
+81.0136	1427	"Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F"
+81.0699	3656	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+81.92364	2914
+83.08554	4804	"Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09336	1250	"Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False"
+88.95087	1897
+95.08555	4577	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+101.0598	1166	"Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True"
+103.05432	2216	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.0621	3046	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06994	3258	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07779	3674	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.04917	2407	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.09348	1135	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+108.96075	2983	"Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True"
+115.05428	3333	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+118.07777	4231
+121.06486	1193	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11674	1263	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+125.0153	2381	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.03092	51873	"Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True"
+127.14815	1571	"Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19"
+128.06201	10304	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02791	28291
+132.02441	2842	"Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True"
+133.01335	7614
+134.04018	1644	"Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True"
+138.98791	1538
+141.16376	1115
+146.07256	1334	"Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O"
+149.04483	6455
+149.13246	1564	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.02409	10695
+152.06183	2463	"Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+153.00333	4110
+153.0697	3536	"Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07764	1095	"Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN"
+159.11673	2863	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
+163.00755	28547	"Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True"
+164.01092	2317
+165.00456	21174
+165.06981	3165	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07317	1825
+167.00177	4485
+169.03462	7641
+170.05254	11559	"Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+171.01373	1288	"Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F"
+171.11664	1269	"Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15"
+178.07754	2074	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.04921	4811	"Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O"
+179.96388	1240	"Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO"
+187.05524	4136	"Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True"
+191.00102	3073
+192.00015	1085	"Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16"
+192.98019	3817
+193.04991	4191
+194.09624	2201	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+196.97527	1658	"Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3"
+198.07138	9306	"Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2"
+199.05522	40328	"Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True"
+200.05827	10267
+202.07812	1159	"Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False"
+206.06003	107486	"Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True"
+207.0323	22767	"Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False"
+207.06334	11800
+209.01161	6119
+210.01073	1101	"Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN"
+210.99097	3578	"Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3"
+212.05951	3131
+213.05737	1864
+215.05012	8532	"Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True"
+216.05846	2685	"Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False"
+223.06366	4015	"Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False"
+226.04182	17924	"Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+228.03877	2990
+230.98067	1226
+237.07901	1501	"Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O"
+254.96245	1080	"Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO"
+265.0199	3829	"Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2"
+266.99908	2739	"Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl"
+267.06885	1627	"Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False"
+283.0304	4748	"Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl"
+284.02933	3279
+285.00964	2307	"Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+295.10342	2742
+300.06079	2839	"Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"
+301.05817	5982	"Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO"
+325.9866	2206	"Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3"
+341.01749	2464	"Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO"
+345.97592	2995	"Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3"
+355.06976	1468	"Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2"
+358.06632	2074
+361.02591	3136	"Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2"
+369.12228	1597
+387.00247	1557	"Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3"
+415.03635	1417	"Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"
+415.10678	2093
+429.08887	2799
+475.07336	1286
+
+NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2796.5
+PRECURSORMZ: 389.813293457031
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl6O2
+INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:90
+74.01478	89668	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+83.97583	57215
+84.04407	61287
+85.0069	79148	"Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H"
+85.10082	81874
+86.9629	93002	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+87.02263	90924	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.96787	72117	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97564	50491
+96.98356	189841	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+98.98054	57441
+107.97566	67217
+108.98353	103672	"Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+110.96266	102282	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
+112.97836	130142	"Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO"
+117.93658	138533
+119.93368	118942
+129.93658	105192
+130.94437	230812	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.94292	369573
+132.94136	141949
+141.93649	252542
+143.93344	192080
+152.90523	78503	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
+154.90216	90233
+158.93932	91899	"Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True"
+159.93765	106213
+162.42618	93510
+163.42454	158684
+164.4232	100238
+164.90524	118019	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90224	130731
+176.90517	54183	"Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True"
+178.90213	59835	"Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4"
+180.8997	64014	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
+182.897	58406	"Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O"
+191.95181	212255
+193.90781	366167
+193.94888	148605
+194.90631	426773
+195.40808	55591
+195.90485	368299
+196.90337	143223
+207.03134	98706
+226.92047	142530	"Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3"
+227.90945	72832
+228.91762	133160
+254.91538	134552	"Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O"
+256.91248	145751
+261.88931	927194
+262.8923	100961
+263.88635	1183622
+264.88962	127304
+265.88342	555330
+266.88648	64829
+267.88052	119257
+289.88437	80500
+291.8812	99904
+296.85803	159636	"Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5"
+298.85492	257882
+300.85217	154769	"Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O"
+317.87851	104957
+319.87567	133844
+321.8912	72690
+324.8526	1262208	"Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
+325.85599	153923
+326.84967	2054361
+327.85297	237626
+328.84668	1287025	"Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
+329.85025	155594
+330.84366	418624
+332.84097	62282
+352.84738	398300
+353.85516	72636
+354.84448	631215
+355.85208	124021
+356.84149	422482	"Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6"
+357.84967	84097
+358.83838	136644
+387.81625	2650596	"Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"
+388.81967	342415
+389.81326	5015280
+390.81659	636734
+391.81024	4034112
+392.81351	528415
+393.80704	1693016
+394.81049	227318
+395.80405	390456
+396.80746	50570
+397.80087	52807
+
+NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2956.7
+PRECURSORMZ: 425.771240234375
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl7O2
+INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks:112
+70.07742	55811
+83.97584	124375
+84.09301	63580
+85.1008	44180
+86.96284	89725	"Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO"
+94.96786	112366	"Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl"
+95.97572	124441
+96.99341	54076
+107.97562	255652
+109.97269	74748
+110.96266	76834	"Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO"
+112.95611	46242
+117.93664	177057
+118.9445	93770	"Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2"
+119.9336	120800
+120.94147	64975
+129.9366	113390
+130.94429	136394	"Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2"
+131.43893	45910
+131.93356	81863
+132.94145	98595
+141.93649	326110
+142.94429	121606	"Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True"
+143.93353	207083
+144.94148	68912
+146.93893	50308	"Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O"
+147.92473	178266
+148.92325	361165
+149.92183	178166
+150.92041	57772
+152.90524	99486	"Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3"
+154.90221	105846
+155.97501	73447
+164.90527	102741	"Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3"
+166.90224	99132
+175.91954	62617
+176.91806	187085
+177.91649	78704
+178.90205	89972
+178.96372	100207
+179.40636	83250
+180.40497	172769
+180.89972	91042	"Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O"
+181.4035	141674
+182.40202	65541
+182.89693	55144
+189.87094	43454
+192.97932	44894
+207.03137	179836
+210.88806	211692
+211.88673	511796
+212.38829	61729
+212.88522	451317
+213.38704	59068
+213.88376	292831
+214.8824	81431
+225.91263	283898
+227.90978	255517
+229.90692	83931
+260.88162	139351	"Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4"
+261.87067	47021
+262.87857	158807
+264.87558	90913	"Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O"
+288.87625	138480	"Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O"
+290.87338	178437
+292.8703	87079	"Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2"
+295.85001	696813
+296.85355	75529
+297.84705	1126608
+298.85007	133044
+299.84409	755166
+300.84735	68388
+301.84116	234051
+323.84454	63969
+325.84186	123180
+326.8501	77797
+327.8392	77567
+330.81897	134742	"Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6"
+332.81604	222983
+334.81317	195193	"Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O"
+336.80984	78154
+351.84003	90448
+353.83649	162852
+355.8342	106276
+358.81348	924261	"Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
+359.8169	111888
+360.81058	1761950
+361.81375	198494
+362.80759	1409802	"Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
+363.81067	159081
+364.80456	630755
+365.80817	68402
+366.80151	139753
+386.80829	208596
+387.81595	107118
+388.80539	412518
+389.81335	180327
+390.80246	338341	"Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7"
+391.80994	151320
+392.79974	152128
+393.80707	67545
+421.77728	1936122	"Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"
+422.78058	252312
+423.77426	4311631
+424.77759	568034
+425.77124	4126381
+426.77435	534219
+427.76782	2193466
+428.77124	284870
+429.7648	701857
+430.76816	99014
+431.76166	130159
+
+NAME: Estragole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1202.2
+PRECURSORMZ: 148.08815
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O
+INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC1=CC=C(C=C1)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 29
+74.01513	433532	"Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False"
+76.03078	483924	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	8365457	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04646	4692553	"Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+79.04168	3352284
+89.03861	2459164	"Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04645	560604	"Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False"
+91.05427	18015294	"Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05762	1599755
+102.04646	1172900	"Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
+103.05427	6749555	"Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06206	1355521	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	9782420	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+106.07327	970145
+107.04917	615623	"Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05426	16783564	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207	5539473	"Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06987	19592694	"Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+118.07322	2317303
+119.08556	2206892	"Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True"
+121.06479	12931898	"Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True"
+122.06815	995290
+131.04919	2400102	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+132.05699	1659959	"Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06482	5294918	"Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True"
+134.06818	536167
+147.08041	34163156	"Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.08815	30406186	"Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"
+149.09154	3059958
+
+NAME: Benzyl benzoate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1776.6
+PRECURSORMZ: 212.08305
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O2
+INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03856	10000285	"Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04195	938126
+79.04164	2090052
+89.03857	2938165	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04644	1635453	"Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05422	16525084	"Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	922203
+95.04915	419370	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+105.03348	32539244	"Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True"
+106.0368	2441540
+107.04908	758367	"Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+152.06194	609541
+165.06976	1762550	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.07762	724468	"Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10"
+167.08539	6933510	"Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.08878	1500957
+193.06464	407508	"Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O"
+194.07245	13609259	"Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+195.07578	1930031
+212.08305	2081700	"Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"
+
+NAME: Benzyl cinnamate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2110.2
+PRECURSORMZ: 238.0988
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14O2
+INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 36
+74.0151	147036	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02296	167708	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+76.03078	297841	"Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03857	2943062	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+78.04642	562842	"Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False"
+79.04166	827043
+89.03859	983624	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.04647	350018	"Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False"
+91.05424	10131678	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.05758	839010
+95.04915	431995	"Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04642	1041195	"Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False"
+103.05421	6881438	"Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True"
+104.06203	1560308	"Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+105.0335	515675	"Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O"
+107.04915	170712	"Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05421	4029798	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06204	904284	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+131.04913	9143830	"Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True"
+132.05247	997663
+147.04399	743450	"Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True"
+160.05183	169554	"Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False"
+165.06979	356040	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+178.07758	2609704	"Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+179.08543	931411	"Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+180.08878	119307
+191.0854	1697811	"Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09318	11527729
+193.09659	1621159
+193.10103	6871272	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.10431	950942
+203.08542	140059	"Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11"
+219.08034	688993	"Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O"
+220.08832	759191
+221.09137	139322
+238.0988	312402	"Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"
+
+NAME: Benzyl salicylate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1882.4
+PRECURSORMZ: 228.07799
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O3
+INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 8
+77.03857	431016	"Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.04166	501621
+89.03862	913237	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05424	42685428	"Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+92.0575	3918150
+121.02838	991416	"Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True"
+210.06744	947880	"Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False"
+228.07799	1116280	"Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"
+
+NAME: Camphor
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1156.5
+PRECURSORMZ: 152.11949
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16O
+INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C2CCC1(C(=O)C2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 21
+77.0386	1926555	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03387	466982
+79.04166	5408103
+80.06204	3028398	"Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False"
+81.06988	15651765	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07323	1458468
+83.08552	1332498	"Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True"
+91.05426	3096632	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05765	318273
+93.06992	9042472	"Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.07329	766166
+95.08552	31268822	"Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+96.08886	2387253
+105.06988	323777	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.08556	350302	"Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+108.09333	14261850	"Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+109.10117	6993814	"Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+110.10899	1180636
+137.09607	1382040	"Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True"
+152.11949	2934847	"Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"
+153.12285	328381
+
+NAME: Eucalyptol
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1037.8
+PRECURSORMZ: 154.13515
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H18O
+INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1(C2CCC(O1)(CC2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 33
+70.07324	365567
+71.04917	1280764	"Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O"
+77.03862	1679679	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.04168	5654658
+80.04501	735426
+81.0699	8028437	"Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07326	383786
+83.08554	1555164	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09339	3649017	"Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+91.05428	2422047	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.06207	452486	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06993	14282294	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07328	1776853
+95.08556	2588909	"Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
+96.09336	2115295	"Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
+97.06484	181761	"Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True"
+105.06992	293375	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07774	213256	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.08556	1504362	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09336	4438212	"Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+109.09676	621510
+110.07263	259139	"Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False"
+111.08046	5753359	"Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True"
+112.08381	354631
+121.10119	1493782	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+125.09611	4671456	"Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
+126.09946	437970
+136.1247	1488295
+137.12805	154333
+139.11172	11739227	"Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True"
+140.11508	1226432
+154.13515	1779026	"Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"
+155.13838	186376
+
+NAME: Coumarin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1446.8
+PRECURSORMZ: 146.03621
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6O2
+INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 10
+74.01514	418610	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False"
+86.01514	465083	"Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2"
+89.0386	15246661	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True"
+90.04643	10795154	"Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
+91.0498	770538
+92.0257	437894	"Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False"
+118.04131	31307230	"Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False"
+119.04467	2651082
+146.03621	18322200	"Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
+147.03954	1831139
+
+NAME: Limonene
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1032.9
+PRECURSORMZ: 136.1247
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16
+INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=CCC(CC1)C(=C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 24
+77.03864	8246790	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03393	1764476
+79.0417	18816324
+80.04501	3673388
+81.06992	2135769	"Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.04918	311014
+89.03862	295801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0543	17995308	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True"
+92.06211	10077935	"Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False"
+93.06995	25567012	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True"
+94.07774	13565374	"Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False"
+95.08557	3666852	"Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
+97.06487	2255899
+103.0543	713222	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06997	3084284	"Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
+106.07778	541803	"Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False"
+107.08558	5924092	"Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
+108.09338	1115256	"Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False"
+111.0805	678866
+115.05427	507842	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.08559	537875	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+121.10121	6260196	"Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"
+122.10454	589702
+136.1247	710005	"Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"
+
+NAME: Isomethyl-alpha-ionone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1479.9
+PRECURSORMZ: 206.1664
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
+INCHI: 
+SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+77.03857	3850046	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.03384	729946
+79.05421	8470674	"Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
+81.06988	868735	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05421	19043572	"Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True"
+92.05756	1536483
+93.06989	3205402	"Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True"
+95.04913	1839285	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+103.0542	810065	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06989	8443182	"Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True"
+106.0777	2014082	"Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False"
+107.08549	30161004	"Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
+108.08884	2350779
+109.06477	2749734	"Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True"
+115.05418	1704676	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06982	1817285	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.0855	1911833	"Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True"
+121.10114	1447780	"Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True"
+122.07256	721029	"Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False"
+123.08036	8940262	"Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True"
+131.08553	618276	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10115	785071	"Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True"
+134.10899	906243	"Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False"
+135.08035	59527064	"Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+136.08371	4431570
+145.10101	598275	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+149.09598	2037649	"Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True"
+150.10378	11015068
+151.10713	1217273
+163.14796	1078953	"Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True"
+191.14285	5548008	"Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
+206.1664	989715	"Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"
+
+NAME: delta-Iraldeine
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1500.3
+PRECURSORMZ: 205.15871
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
+INCHI: 
+SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 31
+77.03864	123835	"Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True"
+79.04169	106416
+91.0543	364610	"Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True"
+93.06995	126107	"Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True"
+95.08556	143747	"Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True"
+105.06995	286002	"Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True"
+107.08557	148811	"Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True"
+109.06485	99709	"Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True"
+115.05428	93536	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06991	80321	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08557	115312	"Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True"
+121.06481	173327	"Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True"
+123.08044	176860	"Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True"
+128.0495	42038
+131.0856	89075	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10123	77309	"Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True"
+135.08048	193165	"Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True"
+136.08829	172110	"Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False"
+137.09613	46582	"Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True"
+145.10117	50225	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+147.11678	44906	"Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True"
+149.09608	272842	"Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True"
+150.10384	53626
+161.0961	207088	"Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True"
+163.11172	109517	"Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True"
+173.1324	66078	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.11171	119212	"Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11955	472533	"Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False"
+177.12292	67456
+191.14296	4151788	"Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"
+192.14627	540478
+
+NAME: Safrole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1296
+PRECURSORMZ: 162.06741
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H10O2
+INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=CCC1=CC2=C(C=C1)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 28
+74.01514	526102	"Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02299	308879	"Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.0308	989723	"Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.0386	9158841	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04645	8154514	"Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+89.0386	903145	"Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05428	2724468	"Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	409742
+95.04919	934322	"Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+102.04645	2343094	"Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False"
+103.05426	14206886	"Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True"
+104.06206	14034967	"Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False"
+105.06993	3057557	"Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True"
+106.04137	358306	"Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False"
+115.05426	1486698	"Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True"
+116.06204	295222	"Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False"
+117.06986	283841	"Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True"
+119.04919	735005	"Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True"
+122.06817	322976
+131.04918	20943296	"Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05696	11329593	"Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False"
+133.06035	1845920
+134.03615	433967	"Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False"
+135.04404	9596707	"Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True"
+136.04739	664289
+161.05968	9970785	"Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06741	28190808	"Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"
+163.07077	3067274
+
+NAME: Cashmeran
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1493.7
+PRECURSORMZ: 206.16634
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 65
+70.07769	170150	"Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False"
+77.03856	1814540	"Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True"
+78.04641	413217	"Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False"
+79.05422	2463108	"Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True"
+80.05756	249871
+81.06988	663347	"Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08551	238097	"Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True"
+84.09337	225824	"Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False"
+85.10115	161900	"Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True"
+91.05421	7705850	"Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True"
+92.06203	1968605	"Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False"
+93.06989	2507284	"Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+94.04132	326314	"Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.04913	199492	"Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08551	937654	"Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True"
+103.05418	669563	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06202	179308	"Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False"
+105.06986	3613553	"Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True"
+106.0732	378333
+107.08548	6483648	"Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True"
+108.08884	651942
+109.10114	393313	"Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+115.05418	1158181	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06197	294714	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06979	1187358	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07759	164341
+119.08548	3174180	"Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True"
+120.08889	528152
+121.06472	409900	"Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True"
+121.10109	6190964	"Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True"
+122.10445	722073
+123.11676	721114	"Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True"
+128.06195	428537	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06979	475669	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08548	1541663	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+132.08893	221793
+133.1011	2382331	"Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True"
+134.1044	390642
+135.08037	4377674	"Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True"
+136.0881	605487	"Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False"
+143.08545	340766	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+145.10106	1379968	"Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13"
+146.10443	204896
+147.08032	610711	"Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True"
+147.11671	1546571	"Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True"
+148.12001	258105
+149.09595	2865356	"Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True"
+150.09921	564037
+158.10886	369370	"Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14"
+159.11668	452141	"Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15"
+161.09596	778786	"Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True"
+163.11159	11112222	"Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True"
+164.11935	2366166
+165.06966	168622	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+173.13232	3378604	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+174.13567	474777
+175.11157	288224	"Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True"
+176.11932	621004	"Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False"
+177.12717	1444692	"Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True"
+178.13046	248007
+188.15579	251143	"Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20"
+191.14282	15899966	"Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True"
+192.14613	2258648
+206.16634	8855552	"Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"
+207.16969	1397502
+
+NAME: Celestolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1696.1
+PRECURSORMZ: 244.181
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 42
+77.03825	487857	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+89.0382	408829	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+92.04346	2593039
+93.05132	721312
+105.06944	463424	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.0537	2575111	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.06147	573321	"Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8"
+117.06932	422612	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+127.05358	424168	"Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7"
+128.06143	4033858	"Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06923	2929392	"Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.0771	715921
+131.08493	4207516	"Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True"
+132.08827	369849
+139.05356	404717	"Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7"
+141.06921	2785824	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.07701	941978
+143.08485	1608290	"Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True"
+145.10048	1209648	"Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True"
+152.06128	963460
+153.06911	1078484	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.07686	546139
+155.08473	1824512	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09254	1000989
+157.10036	733773
+159.11603	558837
+165.06906	672748	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+169.10028	444928	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
+171.11597	1266821	"Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True"
+173.09522	14969032
+174.09854	1937450
+183.07951	456970	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+185.09515	1292289
+186.09839	403025
+187.14717	1664976
+188.1185	500689
+201.12636	703110
+229.15759	32605792	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087	5736290
+231.16425	465113
+244.181	14749756	"Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+245.1843	2726308
+
+NAME: Phantolide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1737.4
+PRECURSORMZ: 244.18102
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 40
+77.03824	493780	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+85.1008	485174	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+105.06943	427565	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05372	2553329	"Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7"
+116.05708	461186
+117.06934	467016	"Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9"
+128.06145	3449773	"Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False"
+129.06924	2017716	"Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True"
+130.07712	442873
+131.08496	2028725	"Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True"
+141.0692	4002902	"Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9"
+142.07703	2241288
+143.08487	1778939	"Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11"
+145.10046	4907542	"Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
+146.10382	537103
+152.06128	1044922
+153.06911	1659380	"Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9"
+154.0769	746722
+155.08473	2249678	"Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11"
+156.09254	2443185
+157.10037	1574717
+159.11601	942428
+165.06908	507713	"Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9"
+169.10034	646589	"Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13"
+170.10811	1173260
+171.11592	2856790
+172.11928	467540
+173.09523	2638499	"Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True"
+183.07959	466453	"Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O"
+185.13156	2708116	"Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True"
+186.13939	1443984
+187.14716	7484051
+188.1505	1086975
+199.1107	577317
+213.12642	599437	"Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True"
+229.15759	41551280	"Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True"
+230.16087	7240607
+231.16425	575325
+244.18102	5408562	"Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"
+245.18433	1000284
+
+NAME: Iprovalicarb isomer 2
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2205.1
+PRECURSORMZ: 320.98029
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+INCHI: 
+SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 32
+72.08071	11868869	"Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+77.03853	1384129	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04637	624744	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+91.0542	11784661	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05756	1162426
+93.06988	2126123	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+98.05999	22769174	"Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True"
+99.06335	1399915
+102.04639	635115	"Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False"
+103.05418	957635	"Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True"
+104.062	932450	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06986	634005	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True"
+114.12772	1442795	"Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N"
+115.05423	4802169	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+115.08656	682317	"Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True"
+116.07054	51045976	"Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True"
+117.06978	12261972	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.065	4640996
+119.08544	27047296	"Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True"
+120.08067	7064958	"Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True"
+133.0885	693784	"Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False"
+134.09628	52546120	"Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"
+135.09959	5411112
+143.08145	1350994	"Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True"
+144.06541	815234	"Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True"
+146.05992	2377373	"Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+158.11748	5129462	"Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True"
+159.12079	704241
+160.07556	715896	"Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO"
+174.09129	1568845	"Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+202.12248	1563146	"Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"
+217.14607	609247
+
+NAME: Propham
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1428.8
+PRECURSORMZ: 179.09396
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC(=O)NC1=CC=CC=C1
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+77.03853	3191042	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04164	3699709	"Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04947	7294446	"Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05727	74019688	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06057	5254457
+103.05417	871798	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+118.06502	1548241	"Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N"
+119.03653	2632696
+120.08067	20807214	"Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+121.08402	1775723
+137.04703	45162664
+138.05034	3788916
+179.09396	20385250	"Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"
+180.09726	2280362
+
+NAME: Propoxur
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1588.6
+PRECURSORMZ: 166.07762
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 7
+81.03347	8632450	"Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O"
+82.04128	6604554
+109.0285	3433710	"Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True"
+110.03617	159188736	"Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
+111.03939	10433191
+137.02325	2063426	"Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True"
+152.08307	18518418	"Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"
+
+NAME: Pyraclostrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2964.2
+PRECURSORMZ: 387.39896
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18ClN3O4
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+INCHI: 
+SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 16
+75.02292	1941698	"Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03854	4987618	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	2294508	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+104.04942	8688712	"Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+110.99956	2409817	"Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+132.0443	121840808	"Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True"
+133.04761	10962368
+139.00566	4016833	"Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True"
+141.0027	1310691
+164.0705	29023748	"Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"
+165.07382	2566806
+179.01315	2678780	"Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False"
+193.01633	1553056	"Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True"
+194.02409	2333844	"Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False"
+283.06314	3281990	"Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True"
+325.06119	2427058	"Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"
+
+NAME: Thiobencarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1957
+PRECURSORMZ: 257.06329
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16ClNOS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 27
+72.04432	73205752	"Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+73.04769	3413076
+75.0229	1266409	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	1672189	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+89.03851	19931046	"Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04636	3807648	"Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False"
+98.9996	5474148	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.0756	123469712	"Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+100.99657	1714767
+101.07893	6874236
+118.03201	6661496	"Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True"
+119.03987	3721500
+121.01055	2928270	"Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True"
+125.01517	52294492	"Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True"
+126.01849	3946427
+127.01216	16472240
+128.01553	1312243
+128.10683	1240688	"Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO"
+132.04765	10170105	"Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True"
+154.97153	2821956	"Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS"
+156.98723	2067905	"Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True"
+224.08353	10110482	"Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO"
+225.08673	1490780
+226.08052	3106454
+257.06329	16551845	"Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"
+258.0669	2108335
+259.06039	5927956
+
+NAME: Isoprocarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1511.8
+PRECURSORMZ: 162.06744
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)C1=CC=CC=C1OC(=O)NC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 14
+77.03852	9143531	"Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.05419	24827492	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.062	4600860	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06985	17958384	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.0732	1529453
+103.05416	8619170	"Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+105.06984	1514840	"Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+107.04909	3656625	"Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05416	2657342	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+119.04918	1839874	"Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True"
+121.06469	151073376	"Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True"
+122.06792	12611880
+136.08818	39089756	"Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
+137.09149	3776690
+
+NAME: Linuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1954.1
+PRECURSORMZ: 248.0112
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10Cl2N2O2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 138
+67.05417	189052	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+69.06981	1240120	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07766	472556	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546	867766	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+71.97602	54988
+72.98389	290716	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+73.02837	56834	"Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2"
+74.01502	207832	"Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2"
+75.02289	209830	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.0385	66458	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04636	66653	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05416	71431	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+81.06984	147216	"Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+82.07763	224874	"Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10"
+82.94488	105125	"Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+83.08545	1032009	"Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+83.97602	78155
+84.09332	495011
+84.94197	156830
+85.02834	156884	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+85.1011	1634558
+85.97913	61350	"Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN"
+86.03617	62897	"Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2"
+86.10443	188860
+86.98087	39777
+87.01026	102690
+87.04398	112733	"Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+88.0181	218420	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+89.03851	431111	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03379	463111	"Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+92.06197	30446	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06986	83654	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+95.04907	33709	"Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True"
+95.08546	276620	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+95.97601	35391
+96.98391	518511	"Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.10112	505605
+97.97918	64038	"Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.03616	172516
+98.10895	87779
+98.98093	337883
+99.04396	342515	"Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+99.11674	167453
+99.97617	44418
+100.99657	51879
+101.07896	221400
+104.06193	63731	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06981	36720	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.94486	142348	"Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.05691	78288	"Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O"
+108.98388	528696	"Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.10111	97604
+109.97909	109826	"Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN"
+110.10892	120370
+110.98087	181604
+111.04388	40591	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+111.11673	567806
+111.97617	36877
+112.12454	133143
+113.13232	189833
+114.13578	35052
+121.06468	62875	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.11668	48574
+123.99477	1637774	"Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+124.12463	100262
+125.00257	2042900	"Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+125.05957	46273	"Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"
+125.13237	220033
+125.99178	708136
+126.06738	163630	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+127.01214	665113
+127.14799	228601
+128.04922	34146	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+128.06187	72299
+129.0697	91141
+132.9605	1732847	"Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.01334	765757
+133.06468	34283	"Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+133.96379	91411
+134.9575	1076363
+135.08025	48109	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+135.96094	42345
+136.95456	132100
+137.02319	45013
+138.99435	31935	"Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO"
+139.07532	39313	"Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2"
+139.148	30899
+141.01446	56617
+141.06972	42165
+144.96045	81236	"Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True"
+145.06467	72377
+146.95749	45674
+147.08028	40447
+151.07526	78408	"Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2"
+152.99748	82484	"Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False"
+153.06972	81551
+158.96364	510054	"Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False"
+159.97142	2886702	"Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True"
+160.9792	930459	"Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False"
+161.96841	1782710
+162.97624	397446
+163.07523	48965
+163.1481	49726
+163.96542	353824
+172.96663	364088	"Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+173.95067	69137	"Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO"
+174.96368	176685
+182.02394	219299
+183.01305	29099
+186.95848	1299606
+187.96631	313718	"Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"
+188.95548	857536
+189.96332	186926
+190.95245	137352
+191.9604	47830
+195.08029	44992
+197.09592	34790
+198.95735	92614
+199.99004	68767
+200.10416	41752
+201.94553	67186	"Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2"
+202.95348	33251
+209.08081	61783
+221.08427	44558
+223.03563	36818
+239.00398	30737
+248.0112	2075778	"Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"
+249.01437	81828
+250.00818	1307328
+251.0116	74515
+252.00517	181091
+252.98311	32483
+258.0669	57263
+282.05035	44010
+283.048	46646
+301.01404	30635
+305.02228	45764
+447.34622	81413
+
+NAME: Metobromuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1843.9
+PRECURSORMZ: 257.99976
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11BrN2O2
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+69.06982	79294	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07767	70474	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08547	67846	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+74.01505	127625	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.0229	397199	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03071	324682	"Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+81.06985	62803	"Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10112	274891
+88.01812	73402	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+90.03382	1740254	"Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.04161	4286118	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.06197	486809	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06985	63603	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04128	80858	"Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+97.10116	81181
+104.06197	69168	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+115.05416	62621	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.93333	568369	"Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+118.07758	54780
+118.9313	597649
+119.03649	267143
+120.05692	55021	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+141.01453	54888
+142.949	1321804	"Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+143.95229	77689
+144.94694	1331059
+145.95021	64352
+147.08029	182728
+148.06293	247504
+154.94893	381076	"Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True"
+156.94696	395936
+168.95209	1030472
+169.95987	5315114	"Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True"
+170.95	1887914
+171.95775	5272697
+172.96568	835619
+182.95514	466989	"Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2"
+183.97568	89754	"Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN"
+184.95309	459024
+185.09596	63130
+185.97357	66438
+196.94698	2048888
+197.04176	67757
+197.95477	626413	"Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True"
+198.0499	67957
+198.94492	2122378
+199.95273	628910
+205.12239	53628
+208.97055	62176	"Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2"
+209.97867	148722
+210.96874	63647
+211.97658	172472
+227.97127	58107
+257.99976	4258880	"Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"
+259.00308	400973
+259.99765	4177426
+261.00098	416740
+
+NAME: Monolinuron
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1705.3
+PRECURSORMZ: 214.05022
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11ClN2O2
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+INCHI: 
+SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 56
+72.98392	1035007	"Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+74.01505	319609	"Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False"
+75.02291	1404798	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03853	210505	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04639	238004	"Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+84.09333	236042
+85.02834	211390	"Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2"
+85.10113	185716
+86.10447	117583
+88.01814	125884	"Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N"
+89.03851	216801	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03381	3218316	"Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+91.05419	882804	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05753	333877
+98.03618	128731
+98.99955	5853586	"Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+99.11677	275919
+100.00285	437425
+100.99663	1904012
+105.06986	525917	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.04129	307629	"Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O"
+110.99953	579574	"Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+112.99657	293482
+117.06979	236643	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.07758	192884
+119.08548	622656	"Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11"
+120.05692	214442	"Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O"
+121.0647	522914	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+123.9948	113051	"Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN"
+125.00259	2180260	"Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False"
+126.01041	9824004	"Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True"
+127.01817	2145518	"Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False"
+128.00742	3227433
+128.06189	130867
+129.01514	530830
+131.04906	328051	"Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O"
+139.0056	513746	"Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"
+141.01454	149823
+146.07253	306212
+148.08371	477787
+152.99745	2812478
+154.00523	986662	"Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True"
+154.99452	877413
+156.00223	293103
+161.09598	216120
+166.02911	175700
+166.08978	210617	"Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2"
+175.07523	149037
+191.10644	357922
+214.05022	6243574	"Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"
+215.05338	622235
+216.04733	1995569
+217.05081	186795
+219.13779	556278
+232.21826	191915
+234.16132	103293
+
+NAME: Pirimicarb
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1829.6
+PRECURSORMZ: 238.1422
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+69.05725	3213044	"Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False"
+69.06982	3115614	"Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True"
+72.04431	21660028	"Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+83.02392	2352151	"Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O"
+96.04431	6457074	"Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True"
+109.07597	6503936	"Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True"
+110.05997	8320439	"Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO"
+123.05514	7939756	"Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True"
+124.0756	2217595	"Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO"
+125.07084	2386296	"Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True"
+137.07085	11306251	"Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O"
+138.07864	9143825
+150.10249	2854735	"Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+152.08171	4916438	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True"
+165.08975	2687388	"Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False"
+166.09738	194250800	"Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10057	19252846
+193.0845	5387972
+238.1422	29782884	"Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"
+239.14543	3816677
+
+NAME: Benalaxyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2388.6
+PRECURSORMZ: 325.16748
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 33
+77.0386	4873046	"Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.05426	6871117	"Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05426	53594916	"Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.05759	4553482
+103.05426	2745110	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06994	7109329	"Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+117.05731	13558197	"Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False"
+118.0651	8048281	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.08077	2906964	"Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True"
+121.10119	7816492	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+132.08078	14732305	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08859	6282428	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+146.09651	11727684	"Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True"
+147.10436	8219070	"Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False"
+148.11203	242091696	"Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"
+149.11537	26461248
+162.12775	5650417	"Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N"
+174.09148	12331762	"Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True"
+176.10707	61905332	"Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True"
+177.11034	7250766
+202.08633	12635361	"Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True"
+204.10211	29720764	"Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True"
+205.10539	3782631
+206.11768	51674160	"Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True"
+207.12549	27718816	"Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False"
+208.12889	3976375
+234.11256	24516968	"Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True"
+235.11583	3156373
+239.13057	2606493
+266.15402	25079834	"Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"
+267.15729	5023788
+293.14099	8124682
+325.16748	2926786	"Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"
+
+NAME: Benzoximate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1925.6
+PRECURSORMZ: 344.98682
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H18ClNO5
+INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+75.0229	105276	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+77.03854	115672	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+112.97878	243911	"Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO"
+115.03894	86385	"Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3"
+125.98657	190933
+126.06742	185089	"Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2"
+126.98189	107607	"Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4"
+127.98357	108224
+140.97365	843914	"Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
+142.00543	145901	"Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO"
+142.97075	359197	"Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl"
+143.00711	114246
+143.08543	133841	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+149.02327	106995	"Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3"
+154.00532	92075	"Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO"
+154.98924	199219	"Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True"
+155.06024	224072	"Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl"
+155.99707	227109	"Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False"
+156.98637	84265	"Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl"
+169.00502	198272	"Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2"
+170.00023	296423	"Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2"
+179.00096	473982	"Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5"
+183.99214	2800772	"Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
+184.99551	323424
+185.98914	841734
+194.99594	192031
+196.98486	184802	"Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4"
+197.02367	117201	"Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False"
+197.99528	174846	"Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3"
+199.01553	8251376	"Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True"
+200.01884	840337
+201.01256	2591049	"Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
+202.01592	292766
+213.01862	160831	"Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False"
+291.12601	97188	"Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"
+
+NAME: Boscalid
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2830.2
+PRECURSORMZ: 342.03207
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl2N2O
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+INCHI: 
+SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 46
+76.01814	10582415	"Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True"
+84.98389	1935522	"Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+87.02291	1737018	"Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3"
+94.02873	7383369	"Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO"
+95.08548	1824911	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+111.11678	1579215
+111.99476	41749140	"Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
+112.99812	5925957
+113.99184	16379348
+114.04636	1426646
+115.05416	1645781	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+130.00532	1967671	"Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO"
+138.04636	2105353
+139.05418	12504047	"Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7"
+139.98964	132083136	"Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True"
+140.04935	7393068	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+140.99293	8896231
+141.98671	40299688
+142.99008	1800805
+150.04628	1338520
+152.06192	1795807
+164.04933	1773901	"Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N"
+166.06508	15334133	"Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True"
+167.07283	19326010
+168.07613	2184450
+201.03388	4933660	"Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False"
+202.0417	3153368	"Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True"
+203.03085	2278382
+204.03365	14039655	"Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
+205.0369	1603450
+206.03064	4100392
+230.03665	10106663	"Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True"
+231.03989	1716098
+232.03372	2693833
+271.08636	2378171	"Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True"
+305.04742	1524045	"Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O"
+307.06305	18464352	"Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True"
+308.06641	3455549
+309.06009	5247268
+325.02911	5033886	"Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2"
+327.02606	2646276
+342.03207	60513996	"Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"
+343.03546	12110831
+344.02899	39416760
+345.03244	6461329
+346.02585	4806558
+
+NAME: Butafenacil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2741.7
+PRECURSORMZ: 474.08041
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H18ClF3N2O6
+INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 12
+82.02869	5575546	"Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True"
+123.99475	22355568	"Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True"
+125.99178	7112878	"Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N"
+179.98451	107604368	"Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True"
+180.98781	9480369
+181.98148	34751428	"Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
+182.98496	3204502
+196.98735	4067410	"Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False"
+331.00891	290431168	"Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"
+332.0123	40438952
+333.00571	93260048
+334.00922	12213344
+
+NAME: Myclobutanil
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2197.7
+PRECURSORMZ: 288.11359
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17ClN4
+INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 70
+67.05419	896719	"Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7"
+75.02291	1496786	"Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03853	1199480	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+82.03995	7425222	"Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True"
+83.04775	2551516
+89.03854	1458188	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+99.02285	666513	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+101.03854	1466477	"Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5"
+102.04636	3579008	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05416	706009	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+113.03848	679938	"Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5"
+114.03379	2628585	"Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N"
+115.05418	4653828	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06197	1639095	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+117.06979	896293	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+122.99952	2473776	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.0152	17011812	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+126.01853	1658755
+127.01221	6991392
+128.04938	10842621	"Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+129.06972	4488846	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07759	670450
+136.00742	1260442
+137.0152	10490652	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.01851	1556720
+139.01221	3999783
+140.04936	2353825	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+141.05716	1052932	"Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N"
+141.06975	1604814	"Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07767	1093221
+143.08548	4351266	"Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.09331	3838116	"Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12"
+149.01529	1210166	"Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl"
+150.01045	32701960	"Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True"
+151.03084	5259864	"Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl"
+152.03859	30460868
+153.04193	3772260
+154.03566	6962086
+155.06024	1359284	"Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2"
+163.01825	8436625
+164.026	9636127	"Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True"
+165.01537	3981659
+165.02953	1337405
+166.02313	3174668
+167.07288	728301
+170.09631	1366988	"Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True"
+171.10411	3145556
+176.03871	3654913
+177.03401	1250622
+178.04178	3141150	"Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"
+179.02441	64768152
+179.06207	19659202	"Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True"
+180.0277	7309216
+181.02135	21176028
+181.05907	6404916
+182.02467	2366087
+182.06247	814643
+184.11198	2804486	"Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True"
+191.04959	689840
+192.03215	852731	"Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True"
+206.07307	7049906	"Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True"
+207.07628	809241
+208.06995	2040189
+218.04797	708456	"Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True"
+219.08092	2120840
+220.08389	665818
+245.05876	13485711	"Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"
+246.06206	1734494
+247.05577	4295750
+288.11359	1245660	"Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"
+
+NAME: Oxadixyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2295.7
+PRECURSORMZ: 278.12595
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 53
+69.06982	351653	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+77.03852	4395674	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+78.04638	1645440	"Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6"
+79.05419	2422068	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.03854	1823832	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04642	1289737	"Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05418	14251144	"Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+92.0575	2244859
+93.06982	1761888	"Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True"
+102.04633	1016028	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05415	4273132	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.062	1304268	"Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False"
+105.06986	10250152	"Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True"
+106.07317	2086755
+111.04408	445252	"Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2"
+115.05416	1310980	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06985	3663466	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0651	7673890	"Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True"
+120.05232	11488664
+128.06192	483083	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.0697	681267	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.06508	2327286	"Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N"
+131.07288	4059158	"Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08066	32581854	"Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08403	5657732
+134.09628	2352150	"Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"
+135.08022	392767	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+145.07588	2189940	"Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True"
+146.05986	1978777	"Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+147.06786	936646	"Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False"
+148.07556	600683	"Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True"
+159.09158	750467	"Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True"
+160.07562	474930	"Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True"
+161.10715	505403	"Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True"
+162.05467	443254	"Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2"
+163.09906	9484442	"Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False"
+164.10254	2538291
+165.06981	371812	"Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+166.06506	332760	"Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3"
+167.07286	821481	"Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3"
+168.08078	660283	"Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+180.08075	414341	"Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+181.08859	1479163	"Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3"
+182.07265	1471012	"Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O"
+184.07555	357407	"Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO"
+192.10182	375980	"Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True"
+206.10471	492709
+209.01163	349743
+210.06743	354992	"Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2"
+211.07071	2587974	"Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4"
+228.09721	797010
+233.09195	6278266	"Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"
+278.12595	393616	"Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"
+
+NAME: Picoxystrobin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2105.4
+PRECURSORMZ: 367.1023
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H16F3NO4
+INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
+INCHI: 
+SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 61
+75.02293	2328129	"Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+76.03074	1954791	"Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False"
+77.03854	8824547	"Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04638	1738751	"Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+89.03854	6480594	"Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True"
+90.04641	3818367	"Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False"
+91.05421	10647436	"Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.02094	1731268
+102.04636	15287196	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05417	35887928	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.05753	4204220
+105.06986	1991948	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+114.04632	2434117
+115.05418	42630112	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.05752	7919551
+117.06979	30539000	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0412	9786528	"Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O"
+119.0491	3110811	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+126.0149	2903567	"Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True"
+127.02271	3746808	"Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False"
+128.06195	5983250	"Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.03339	18719600	"Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
+130.04129	8340270	"Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False"
+131.04907	26983126	"Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True"
+132.05238	3784774
+133.06468	2632403	"Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True"
+135.02893	2636268
+143.04915	2207225	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+144.02556	2735227	"Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True"
+145.06473	159753008	"Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True"
+146.06805	21593294
+146.07242	40491364	"Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False"
+147.02885	3221252	"Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False"
+147.07585	5120249
+147.08023	8429315	"Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True"
+157.02832	9271239	"Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2"
+158.03619	2903189	"Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False"
+161.05965	10743549	"Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True"
+172.0518	20046408
+173.05965	37334512	"Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True"
+174.063	5367039
+177.09091	3116538	"Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True"
+189.05454	24535516	"Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True"
+190.05778	3239694
+204.07812	28421564	"Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False"
+205.08597	7240550	"Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True"
+234.05487	5081226	"Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2"
+247.06032	2987748	"Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3"
+248.06845	2100836
+256.05676	4694080	"Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO"
+266.08096	2706251	"Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True"
+275.05502	8534991	"Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False"
+276.06357	5683552
+292.05771	3766784	"Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True"
+303.05005	65795372	"Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"
+304.05344	10952092
+306.07373	1680585	"Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True"
+316.07794	1735931	"Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True"
+320.0527	3215687	"Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"
+335.07614	78578832
+336.07941	13873252
+
+NAME: Piperonyl butoxide
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2431.9
+PRECURSORMZ: 338.20828
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H30O5
+INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 37
+77.0385	8634896	"Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05417	4426060	"Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7"
+89.05964	11234726	"Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True"
+91.05417	25703498	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06982	3703829	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+103.05413	8160772	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06981	4193728	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04906	6274033	"Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+115.05411	6119153	"Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True"
+117.06977	20361802	"Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True"
+118.07756	34006672
+119.08542	42684624	"Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True"
+120.08876	4007436
+129.06972	5998646	"Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True"
+131.04904	38356528	"Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True"
+132.05238	4272917
+133.06465	4619666	"Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True"
+135.04388	18947700	"Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True"
+135.08026	4536418	"Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True"
+136.05176	4704696	"Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False"
+145.0647	29094114	"Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True"
+146.07248	32331390	"Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False"
+147.08028	37996860	"Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True"
+148.05167	8523160	"Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False"
+149.05957	69723600	"Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.0629	6700390
+161.05957	43727944	"Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True"
+162.06734	8726489	"Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False"
+163.03882	10274819	"Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True"
+164.08301	3430856	"Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False"
+165.09085	3876032	"Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True"
+175.07539	27978174	"Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True"
+176.08305	328996704	"Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False"
+177.09068	92861648	"Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"
+178.09392	10456736
+191.07005	7864348	"Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True"
+193.0858	17605496	"Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"
+
+NAME: Terbumeton
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1721
+PRECURSORMZ: 225.15813
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 49
+68.02425	3241046	"Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.00823	3203208	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
+69.06978	3909390	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07763	1072539	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.06027	1689189	"Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True"
+71.08543	2489219	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+82.03989	1400733	"Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3"
+83.06025	5056684	"Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04431	3992539	"Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO"
+85.07592	3659791	"Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+85.10107	4592372	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+86.03476	1565340	"Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O"
+94.00348	864633	"Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O"
+96.05549	3999113	"Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True"
+97.07593	2157009	"Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
+97.1011	2550219	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+97.55536	4262068
+98.03468	2477155	"Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True"
+100.05038	5870352	"Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True"
+111.05381	10995317	"Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
+112.05038	6452725	"Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True"
+115.08643	2005076	"Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True"
+125.04565	1571803	"Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True"
+126.05344	3163076
+126.06599	13275853	"Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+127.06927	1662572
+128.08162	3016184	"Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True"
+136.08676	3432391	"Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O"
+138.07719	985622	"Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True"
+139.08504	2703774	"Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False"
+140.05649	5166549	"Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True"
+141.06429	13562389
+142.07219	1312876	"Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True"
+153.07689	2262792	"Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True"
+154.07208	45041368	"Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True"
+155.07546	3578896
+167.09265	1983993	"Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True"
+168.08786	16019429	"Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True"
+169.09558	80798384
+170.09889	9169392
+178.10844	885857	"Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True"
+182.1035	1734943	"Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True"
+183.11128	841088
+193.1082	2034351	"Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O"
+194.1035	1309275	"Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True"
+208.1191	2368034	"Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O"
+210.13466	83269656	"Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"
+211.13805	9524882
+225.15813	7356352	"Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"
+
+NAME: Rotenone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 3213.7
+PRECURSORMZ: 394.1413
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
+INCHI: 
+SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT:  
+Num Peaks: 75
+77.03855	333858	"Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+80.06201	174363	"Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8"
+81.06986	689261	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.0542	248058	"Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True"
+93.06988	428032	"Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True"
+94.0777	521220	"Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+95.08548	2166568	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.10114	635685	"Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13"
+98.10448	225622
+102.04626	138233	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+103.05417	446411	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06198	159439	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06984	240809	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07767	250151	"Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10"
+107.08549	394453	"Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+109.10116	430757	"Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+110.10895	398608
+112.12008	208757
+113.13238	356689	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+115.05415	232492	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+121.1011	760739	"Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11671	484163	"Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15"
+126.13575	211181
+129.06972	135363	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+131.08545	516042	"Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11"
+133.10109	244375	"Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13"
+134.03607	163965	"Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False"
+135.11671	153371	"Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True"
+136.12456	468881
+137.1324	185111	"Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17"
+138.1402	500997
+147.06545	575314	"Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4"
+147.11674	486678	"Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True"
+149.05959	557450	"Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True"
+149.13243	1054182	"Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17"
+151.14806	319378	"Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19"
+161.05957	402959	"Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True"
+161.1324	333876	"Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17"
+163.14803	135078	"Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19"
+169.10126	135197	"Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+173.13254	136599	"Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+175.03886	133182	"Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True"
+175.14809	319855	"Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19"
+176.04684	141719	"Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False"
+177.05456	2532605	"Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True"
+179.17934	261839	"Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23"
+181.19492	267817
+184.08824	134300
+191.07013	7441212	"Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True"
+191.17928	492541	"Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23"
+192.07793	12469603
+193.08139	1272201
+207.21068	141538
+208.03099	189864
+209.01137	347181	"Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6"
+209.22642	201961
+210.23418	133566
+217.1951	134636
+225.04286	219970	"Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6"
+233.22633	181135
+235.24205	258281
+249.25755	153322
+259.24197	188776
+266.9989	167096
+267.99851	144434
+334.35998	139131
+341.01746	175825
+355.06952	158517
+371.36783	165968
+373.38281	207009
+394.1413	2272460	"Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"
+395.1441	542636
+400.98468	216548
+454.45151	134526
+474.51309	205759
+
+NAME: Enilconazole
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2158.3
+PRECURSORMZ: 296.04837
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14Cl2N2O
+INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
+INCHI: 
+SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 57
+73.02836	73657
+75.0229	161867	"Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3"
+81.06986	395055	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03851	143930	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.05418	138031	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+99.0229	150607	"Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3"
+99.04401	151683
+101.05967	70822
+102.04635	330642	"Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6"
+107.04907	84083	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+108.98389	120657	"Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True"
+109.06478	121521	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+110.99952	115449	"Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True"
+114.0675	83323
+115.05416	243185	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06194	88022	"Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8"
+121.06469	142820	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.99949	107011	"Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl"
+125.01503	108832	"Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+125.05963	121195
+129.04456	97108	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+129.06973	125514	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+135.08028	80772	"Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O"
+136.00735	190434
+137.00261	187307	"Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO"
+137.01515	435766	"Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+138.9996	254822
+139.01216	205093
+140.04935	90315	"Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N"
+149.02325	151483
+158.97618	1442028	"Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True"
+159.9796	102208
+160.97324	879113
+161.97655	118529
+162.97024	178419
+168.06816	142765	"Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2"
+171.98398	752238
+172.95552	6895678	"Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True"
+173.95883	996626
+173.98106	456146
+174.95252	4388656
+175.95584	550967
+176.02592	214400	"Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN"
+176.94954	729650
+189.00444	83937
+203.0369	512942	"Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True"
+205.0527	458732	"Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True"
+207.04964	87725
+215.00235	3063703	"Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"
+216.0058	271659
+216.9995	2029979
+218.00275	209716
+218.99651	393925
+225.09052	149396
+240.02145	234586	"Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False"
+242.01862	119773	"Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO"
+261.07886	181976	"Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"
+
+
+NAME: Acibenzolar-S-methyl
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1900.6
+PRECURSORMZ: 189.06958
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+INCHI: 
+SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 35
+68.97928	1441748	"Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS"
+75.0229	643516	"Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+77.03851	468733	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+80.97931	3020607	"Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS"
+81.98711	777270
+92.97931	665013	"Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS"
+94.99492	3446460	"Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S"
+104.97932	519192	"Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True"
+105.98711	770082
+106.9949	11428787	"Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True"
+108.00269	4021920
+108.99075	855865
+109.10111	489586
+110.01839	451700
+121.01053	1777947	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+134.98975	13126589	"Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True"
+135.9976	7709681
+136.98555	1188804
+137.99333	451583
+138.9669	7238242	"Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
+139.97026	432759
+140.96266	636458
+147.08026	869596
+149.00546	1296694	"Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True"
+152.98254	11104459	"Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+153.99037	2129880
+154.97833	1067059
+166.96188	7186869	"Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True"
+167.96518	649601
+168.95763	673209
+180.97748	35170308	"Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"
+181.98511	18940586
+182.97327	4613394
+183.98112	1579728
+189.06958	567394
+
+NAME: Bupirimate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2206.2
+PRECURSORMZ: 316.15631
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 60
+68.02428	391335	"Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True"
+69.06982	665611	"Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True"
+71.08547	698228	"Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True"
+80.04942	477725	"Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True"
+81.04468	1185533	"Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True"
+82.06505	804018	"Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True"
+92.062	596825	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06986	568595	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+96.04433	5990234	"Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+108.01128	4199418	"Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True"
+109.076	5564672	"Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
+110.07116	1559772	"Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3"
+120.05544	566286	"Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O"
+121.07592	609928	"Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True"
+122.07112	1603551	"Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True"
+123.09154	2136675	"Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True"
+125.06948	843331	"Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O"
+136.08684	673610	"Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True"
+137.08202	728046
+138.10248	7999061	"Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True"
+139.07387	1734446	"Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False"
+139.10579	730236
+140.10689	1115850	"Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True"
+141.0228	450097	"Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S"
+142.04329	723655	"Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S"
+148.08672	703084	"Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True"
+149.07094	476097	"Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O"
+150.10251	8626553	"Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True"
+151.07399	729890
+151.1058	1906761
+152.08171	1150026	"Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True"
+153.02283	407374	"Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S"
+164.08185	5859460	"Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True"
+165.10226	5415672	"Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True"
+166.09743	16583645	"Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True"
+167.10075	2375227
+178.09741	1842205	"Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True"
+180.11302	1389729	"Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True"
+184.06511	444855
+192.11308	1191332	"Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True"
+192.14941	4699605	"Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True"
+193.14471	28397720	"Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
+194.148	4174560
+203.04837	1124663	"Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True"
+206.12869	619707	"Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O"
+208.14435	38982920	"Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True"
+209.14763	5889499
+210.15059	421282
+212.0963	996508
+213.10425	687338	"Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O"
+224.09631	707638
+228.04352	1122132	"Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True"
+230.05931	4356083	"Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True"
+273.10129	27072556	"Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True"
+274.10495	2763493
+275.09714	1297058
+301.13257	1464476	"Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True"
+316.15631	8799023	"Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"
+317.15994	1180201
+318.15164	455789
+
+NAME: Buprofezin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2197.8
+PRECURSORMZ: 305.15527
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 82
+69.00826	1355196	"Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O"
+69.06979	1294869	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07765	655866	"Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.99017	650607	"Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True"
+72.08067	485708	"Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+75.01368	3842790
+77.03848	10972081	"Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04633	1617477	"Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05415	1252347	"Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+83.06027	19009264	"Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True"
+84.04433	7308419	"Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
+85.07594	857691	"Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True"
+85.10109	863083	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+85.96941	2057480	"Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True"
+87.00107	815754	"Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S"
+89.02927	647408
+91.05416	4251626	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.062	717069	"Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.05724	1367939	"Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+94.06505	868213	"Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True"
+95.08544	439542	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+97.07595	1327317	"Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True"
+98.0838	658472
+98.09634	1650335	"Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True"
+100.02142	13444122	"Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
+101.02482	798038
+101.98814	2186888
+102.01726	680412
+102.99598	1982333	"Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS"
+104.04937	21201032	"Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True"
+105.0572	38263748	"Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False"
+106.06498	27043344	"Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True"
+107.07278	4008059	"Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
+109.01055	645728	"Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S"
+111.05518	618006	"Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True"
+114.03712	547805	"Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True"
+115.03233	12451006	"Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True"
+116.0527	6254160	"Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True"
+117.06972	882516	"Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.05237	1127110	"Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2"
+119.03644	13264936
+120.03978	1249149
+125.1072	3025172	"Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True"
+129.06966	952640	"Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+130.07754	468043
+131.07619	8989051
+132.08072	2154241
+133.08839	1222442	"Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N"
+136.02141	1549116	"Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True"
+138.037	425733	"Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True"
+139.12282	2748517	"Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True"
+140.1306	4615958
+157.07927	6574844	"Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True"
+158.05064	1341797
+160.05037	1083310	"Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O"
+161.09587	450188	"Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O"
+171.09488	17857656	"Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True"
+172.10262	19588170	"Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False"
+173.10608	2442936
+174.06598	559025	"Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O"
+174.09853	1518946
+175.08643	39715440	"Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True"
+176.08974	4391454
+185.11054	3581876	"Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True"
+189.10205	600066	"Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True"
+190.10986	6276612	"Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False"
+191.11319	695721
+192.03493	2503641
+193.04285	3629699	"Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True"
+193.10103	797642	"Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+194.04613	411611
+216.11304	1343350	"Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True"
+218.12866	690327	"Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True"
+230.12862	1520914
+248.09746	5890144
+249.10548	10520900	"Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"
+250.10876	1654261
+251.10147	500988
+263.10828	914593
+277.16052	1711819
+290.13165	473473	"Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True"
+305.15527	1771183	"Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"
+
+NAME: Carboxin
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2221
+PRECURSORMZ: 235.06619
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+INCHI: 
+SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 20
+77.03858	2239056	"Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+86.98994	21825602	"Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
+87.99775	1982824
+88.98571	1033768
+91.05427	1041453	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.04949	1756900	"Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05735	2717821	"Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+115.05425	1569090	"Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+132.04439	4252006	"Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True"
+142.00845	1473116
+143.01614	93770976	"Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
+144.01938	6343194
+145.01186	4541606
+175.06284	991771	"Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False"
+190.00829	1004105
+218.03969	13584838
+219.04314	1551567
+235.06619	40728060	"Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"
+236.06963	5109536
+237.0619	2110238
+
+NAME: Ethofumesate
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 1954.4
+PRECURSORMZ: 286.08679
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
+INCHI: 
+SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 51
+71.08549	865761	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03853	5498833	"Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04637	1365246	"Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+78.98478	842250	"Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True"
+79.05419	8883836	"Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+80.05753	715402
+81.06986	2676462	"Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+85.10114	903865	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+89.03854	916264	"Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+91.0542	9292769	"Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.05755	869818
+93.06988	864479	"Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.04129	1084918	"Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True"
+95.08549	1106636	"Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+103.05418	4161526	"Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+104.06198	700341	"Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8"
+105.06984	18797736	"Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+106.07318	1884048
+107.04907	2753994	"Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.06477	3306380	"Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O"
+115.05416	9099168	"Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True"
+116.05748	1180992
+117.06976	839588	"Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True"
+119.04909	2023699	"Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O"
+121.0647	1611190	"Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O"
+122.07252	2102409	"Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O"
+123.04393	3274576	"Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2"
+131.04909	642230	"Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True"
+133.0647	24673474	"Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True"
+134.07248	4586672	"Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False"
+135.08031	2949821	"Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True"
+136.05182	666832	"Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2"
+137.05962	36075832	"Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+138.06293	3112914
+143.04909	3782752	"Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O"
+147.04392	2326643	"Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True"
+149.05966	1580306	"Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True"
+150.06746	1115881	"Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False"
+161.0596	63782424	"Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True"
+162.06293	8898819
+163.07518	10025008	"Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True"
+164.07861	1258435
+179.07016	24611972	"Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True"
+180.07346	2499862
+201.02148	1562419	"Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True"
+207.1015	58338612	"Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True"
+208.1048	7812916
+241.05273	3867648	"Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True"
+286.08679	18776166	"Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"
+287.09027	2537814
+288.0824	1036230
+
+NAME: Fenamidone
+SCANNUMBER: -1
+RETENTIONTIME: -1
+RETENTIONINDEX: 2516.1
+PRECURSORMZ: 311.10815
+PRECURSORTYPE: [M]+
+IONMODE: Positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+INCHI: 
+SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+COLLISIONENERGY: 70eV
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+INSTRUMENTTYPE: GC-EI-Orbitrap
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMMENT: 
+Num Peaks: 48
+69.06982	2282108	"Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+71.08547	6487670	"Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+77.03851	17415344	"Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+78.04636	4880671	"Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False"
+79.05417	1316675	"Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.10111	8420531	"Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13"
+91.04161	18427032	"Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+92.04941	7277821	"Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True"
+93.05727	3978164	"Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+99.11674	2328901	"Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15"
+102.04636	1350028	"Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False"
+103.05415	17174370	"Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True"
+104.06195	9726849	"Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False"
+105.06982	8156076	"Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True"
+106.06507	1589715	"Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True"
+113.13237	1360232	"Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17"
+118.06498	7179476	"Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True"
+119.06025	1747935	"Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True"
+121.01054	6952288	"Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S"
+129.04457	2381139	"Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2"
+130.06502	2036222	"Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True"
+131.06024	1694144	"Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2"
+132.05687	5223785
+133.06467	1497173	"Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True"
+146.05989	1635793	"Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True"
+162.03708	6358848	"Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True"
+163.03226	2270290	"Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S"
+180.0806	5085106	"Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True"
+191.06355	1931709	"Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True"
+194.09631	2147028	"Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N"
+195.09154	2761186
+206.07457	32152276	"Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True"
+207.07802	3378894
+209.10724	7216709	"Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2"
+210.11507	16279203
+211.11832	2385281
+223.08647	7150340	"Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True"
+237.10208	73182472	"Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True"
+238.10997	95774784
+239.11317	16036299
+240.11644	1359291
+253.06654	1780430	"Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS"
+268.09	129797872	"Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"
+269.09351	20215544
+270.08588	6998940
+283.11356	8692036
+284.11704	1569478
+311.10815	1417036	"Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/scores_test1_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test1_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
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[0.00039664571613187715, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]}
\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/scores_test2_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test2_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "collision_energy": "", "peaks_json": [[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], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [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], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "collision_energy": "", "peaks_json": [[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], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [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]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "collision_energy": "", "peaks_json": [[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], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "collision_energy": "", "peaks_json": [[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], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [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]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "collision_energy": "", "peaks_json": [[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], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "collision_energy": "", "peaks_json": [[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], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "collision_energy": "", "peaks_json": [[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], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [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], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [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], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [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], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "collision_energy": "", "peaks_json": [[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], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [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], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "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", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[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]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "collision_energy": "", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "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"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "collision_energy": "", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], 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diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/scores_test3_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test3_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
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\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/scores_test4_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test4_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
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C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 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\ No newline at end of file
diff -r 000000000000 -r f0ad1b8685fd test-data/similarity/scores_test5_out.json
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/similarity/scores_test5_out.json	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "similarity_function": {"__Similarity__": "ModifiedCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 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diff -r 000000000000 -r f0ad1b8685fd test-data/split/chunk-size/chunk_0.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_0.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,319 @@
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+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+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
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+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
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+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
+
+SYNONYM: 2,5-DICHLOROPHENOL
+DB#: JP000004
+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000004
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)ccc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335825
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+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
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+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
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+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 000000000000 -r f0ad1b8685fd test-data/split/chunk-size/chunk_1.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_1.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,244 @@
+SYNONYM: 2,6-DICHLOROPHENOL
+DB#: JP000005
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000005
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+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
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+98.0        34.04
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+107.0       2.61
+125.0       2.01
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+161.0       2.35
+162.0       99.99
+163.0       8.23
+164.0       63.43
+165.0       4.35
+166.0       9.91
+
+SYNONYM: 2,3-DICHLOROPHENOL
+DB#: JP000006
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000006
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335870
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,3-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 42
+51.0        4.43
+53.0        10.39
+60.0        9.21
+61.0        24.93
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+85.0        2.49
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+89.0        2.21
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+98.0        35.88
+99.0        22.09
+100.0       13.5
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+107.0       3.33
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+162.0       68.96
+163.0       6.51
+164.0       51.64
+165.0       2.9
+166.0       7.58
+
+SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000007
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
+51.0        3.07
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+60.0        6.21
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+127.0       3.76
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+161.0       19.22
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+164.0       55.32
+165.0       5.54
+166.0       9.19
+
+SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000008
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)cc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 32
+51.0        1.24
+53.0        4.19
+60.0        3.61
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+83.0        2.46
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+98.0        27.86
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+127.0       4.51
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+134.0       6.58
+135.0       2.96
+136.0       4.15
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+164.0       60.06
+165.0       4.43
+166.0       9.68
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/chunk-size/chunk_2.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/chunk-size/chunk_2.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,181 @@
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000009
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+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
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+64.0        2.15
+65.0        5.23
+66.0        13.42
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+71.0        6.55
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+74.0        7.55
+75.0        4.47
+79.0        2.34
+80.0        8.06
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+82.0        3.22
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+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
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+131.0       12.51
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+179.0       2.94
+192.0       6.69
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+195.0       6.79
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+197.0       11.45
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+199.0       7.82
+200.0       29.54
+201.0       2.08
+202.0       3.15
+
+SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000010
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+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
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+65.0        8.43
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+83.0        8.62
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+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/num-chunks/chunk_0.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/num-chunks/chunk_0.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,371 @@
+SYNONYM: 1-NITROPYRENE
+DB#: JP000001
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+MW: 247.063328528
+FORMULA: C16H9NO2
+ACCESSION: JP000001
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335755
+MOLECULAR_FORMULA: C16H9NO2
+TOTAL_EXACT_MASS: 247.063328528
+COMPOUND_NAME: 1-NITROPYRENE
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
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+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
+
+SYNONYM: 3,4-DICHLOROPHENOL
+DB#: JP000003
+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000003
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+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
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+109.0       2.08
+126.0       7.67
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+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
+
+SYNONYM: 2,6-DICHLOROPHENOL
+DB#: JP000005
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000005
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 33
+53.0        7.25
+60.0        3.0
+61.0        8.88
+62.0        17.84
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+64.0        8.02
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+75.0        4.81
+81.0        6.73
+82.0        4.37
+83.0        2.09
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+97.0        7.27
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+99.0        15.04
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+101.0       4.37
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+126.0       33.42
+127.0       3.34
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+133.0       3.34
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+161.0       2.35
+162.0       99.99
+163.0       8.23
+164.0       63.43
+165.0       4.35
+166.0       9.91
+
+SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000007
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 37
+51.0        3.07
+53.0        12.34
+60.0        6.21
+61.0        19.31
+62.0        35.08
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+64.0        10.24
+66.0        2.25
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+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
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+98.0        38.03
+99.0        21.59
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+125.0       4.82
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+128.0       7.38
+133.0       4.02
+134.0       2.72
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+161.0       19.22
+162.0       94.19
+163.0       15.34
+164.0       55.32
+165.0       5.54
+166.0       9.19
+
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000009
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
+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
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+134.0       33.42
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+136.0       6.55
+137.0       2.96
+149.0       6.48
+151.0       3.39
+160.0       10.69
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+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
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+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 000000000000 -r f0ad1b8685fd test-data/split/num-chunks/chunk_1.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/num-chunks/chunk_1.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,373 @@
+SYNONYM: 2,4-DINITROPHENOL
+DB#: JP000002
+INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
+MW: 184.01202122799998
+FORMULA: C6H4N2O5
+ACCESSION: JP000002
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
+INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335764
+MOLECULAR_FORMULA: C6H4N2O5
+TOTAL_EXACT_MASS: 184.01202122799998
+COMPOUND_NAME: 2,4-DINITROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 184.01202
+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
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+63.0        61.37
+64.0        26.2
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+67.0        7.43
+68.0        10.32
+69.0        29.16
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+71.0        6.11
+73.0        4.14
+74.0        3.92
+75.0        3.49
+76.0        4.33
+77.0        6.21
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+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
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+97.0        5.12
+98.0        2.43
+105.0       3.76
+106.0       6.35
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+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
+
+SYNONYM: 2,5-DICHLOROPHENOL
+DB#: JP000004
+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000004
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)ccc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335825
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+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
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+64.0        11.61
+65.0        2.73
+66.0        4.11
+71.0        2.98
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+73.0        32.28
+74.0        12.69
+75.0        11.42
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+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
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+96.0        3.57
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+98.0        39.0
+99.0        33.72
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+SYNONYM: 2,3-DICHLOROPHENOL
+DB#: JP000006
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000006
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335870
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,3-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
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+60.0        9.21
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+89.0        2.21
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+164.0       51.64
+165.0       2.9
+166.0       7.58
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+SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000008
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)cc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 161.96392
+NUM PEAKS: 32
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+SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000010
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+PRECURSOR_MZ: 0.0
+PARENT_MASS: 195.92495
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+202.0       3.04
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/1NITROPYRENE.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/1NITROPYRENE.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,100 @@
+SYNONYM: 1-NITROPYRENE
+DB#: JP000001
+INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+MW: 247.063328528
+FORMULA: C16H9NO2
+ACCESSION: JP000001
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1
+INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
+SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335755
+MOLECULAR_FORMULA: C16H9NO2
+TOTAL_EXACT_MASS: 247.063328528
+COMPOUND_NAME: 1-NITROPYRENE
+PRECURSOR_MZ: 0
+PARENT_MASS: 247.06333
+NUM PEAKS: 75
+51.0        2.66
+55.0        8.0
+57.0        7.33
+58.0        1.33
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+60.0        14.0
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+134.0       1.33
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+150.0       4.66
+151.0       3.33
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+177.0       2.0
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+190.0       12.0
+191.0       16.66
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+199.0       9.33
+200.0       72.66
+201.0       99.99
+202.0       16.0
+203.0       1.33
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+247.0       52.66
+248.0       10.16
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/23DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,67 @@
+SYNONYM: 2,3-DICHLOROPHENOL
+DB#: JP000006
+INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000006
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335870
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,3-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
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+89.0        2.21
+91.0        6.02
+96.0        3.11
+97.0        12.05
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+99.0        22.09
+100.0       13.5
+101.0       6.26
+107.0       3.33
+109.0       2.73
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+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 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/245TRICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,90 @@
+SYNONYM: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
+INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000009
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
+SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336033
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 195.92495
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/246TRICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,91 @@
+SYNONYM: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+FORMULA: C6H3Cl3O
+ACCESSION: JP000010
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
+INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
+SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H3Cl3O
+TOTAL_EXACT_MASS: 195.924947756
+COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 195.92495
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/24DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,62 @@
+SYNONYM: 2,4-DICHLOROPHENOL
+DB#: JP000007
+INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000007
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)cc(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335864
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/24DINITROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/24DINITROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,89 @@
+SYNONYM: 2,4-DINITROPHENOL
+DB#: JP000002
+INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
+MW: 184.01202122799998
+FORMULA: C6H4N2O5
+ACCESSION: JP000002
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
+INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335764
+MOLECULAR_FORMULA: C6H4N2O5
+TOTAL_EXACT_MASS: 184.01202122799998
+COMPOUND_NAME: 2,4-DINITROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 184.01202
+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
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+67.0        7.43
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+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 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/25DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,69 @@
+SYNONYM: 2,5-DICHLOROPHENOL
+DB#: JP000004
+INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000004
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)c(Cl)ccc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
+SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335825
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/26DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,58 @@
+SYNONYM: 2,6-DICHLOROPHENOL
+DB#: JP000005
+INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000005
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Clc(c1)c(O)c(Cl)cc1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
+SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335848
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 2,6-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/34DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,61 @@
+SYNONYM: 3,4-DICHLOROPHENOL
+DB#: JP000003
+INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000003
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)c(Cl)c1
+INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
+SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210335820
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,4-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/one-per-file/35DICHLOROPHENOL.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,57 @@
+SYNONYM: 3,5-DICHLOROPHENOL
+DB#: JP000008
+INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+FORMULA: C6H4Cl2O
+ACCESSION: JP000008
+AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
+LICENSE: CC BY-NC-SA
+INSTRUMENT: VARIAN MAT-44
+SMILES: Oc(c1)cc(Cl)cc(Cl)1
+INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
+SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
+INSTRUMENT_TYPE: EI-B
+MS_LEVEL: MS1
+IONIZATION_ENERGY: 70 eV
+ION_TYPE: [M]+*
+IONIZATION_MODE: positive
+LAST_AUTO-CURATION: 1495210336053
+MOLECULAR_FORMULA: C6H4Cl2O
+TOTAL_EXACT_MASS: 161.963920108
+COMPOUND_NAME: 3,5-DICHLOROPHENOL
+PRECURSOR_MZ: 0
+PARENT_MASS: 161.96392
+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
+
diff -r 000000000000 -r f0ad1b8685fd test-data/split/sample_input.msp
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split/sample_input.msp	Tue May 02 10:15:50 2023 +0000
@@ -0,0 +1,603 @@
+Name: 1-NITROPYRENE
+Synonym: 1-NITROPYRENE
+DB#: JP000001
+InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N
+MW: 247.063328528
+Formula: C16H9NO2
+PrecursorMZ: 0
+Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N"
+Num Peaks: 75
+51 2.66
+55 8
+57 7.33
+58 1.33
+59 1.33
+60 14
+61 1.33
+62 3.33
+63 3.33
+66 1.33
+68 8.66
+70 2
+72 5.33
+73 7.33
+74 3.33
+75 2.66
+76 2
+78 1.33
+80 4
+81 2
+82 1.33
+83 3.33
+86 12.66
+87 8.66
+92 2
+93 10
+94 6
+98 14.66
+99 83.33
+100 60.66
+104 4
+107 1.33
+108 1.33
+110 3.33
+112 1.33
+113 1.33
+115 1.33
+116 1.33
+120 1.33
+122 4
+123 2.66
+124 2.66
+125 2
+126 1.33
+134 1.33
+135 2
+137 1.33
+147 1.33
+149 2
+150 4.66
+151 3.33
+159 2
+162 2
+163 2.66
+173 2
+174 8.66
+175 4.66
+177 2
+187 5.33
+188 4.66
+189 56.66
+190 12
+191 16.66
+198 10.66
+199 9.33
+200 72.66
+201 99.99
+202 16
+203 1.33
+207 1.33
+214 1.33
+217 25.33
+218 5.33
+247 52.66
+248 10.16
+
+
+Name: 2,4-DINITROPHENOL
+Synonym: 2,4-DINITROPHENOL
+DB#: JP000002
+InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
+MW: 184.01202122799998
+Formula: C6H4N2O5
+PrecursorMZ: 0
+Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N"
+Num Peaks: 64
+51 27.22
+52 19.9
+53 61.8
+54 6.76
+55 13.95
+56 3.86
+57 11.52
+60 6.43
+61 13.38
+62 36.19
+63 61.37
+64 26.2
+65 6.74
+66 5.1
+67 7.43
+68 10.32
+69 29.16
+70 5.53
+71 6.11
+73 4.14
+74 3.92
+75 3.49
+76 4.33
+77 6.21
+78 5.1
+79 35.07
+80 9.85
+81 16
+82 5.37
+83 6.13
+84 2.96
+85 3
+90 12.01
+91 53.25
+92 28.32
+93 18.25
+94 3.51
+95 6.41
+96 5.43
+97 5.12
+98 2.43
+105 3.76
+106 6.35
+107 38.97
+108 7.11
+109 3.98
+111 2.63
+120 2.12
+121 4.45
+122 4
+123 3.14
+126 2.12
+136 2.77
+137 3.14
+138 3.55
+149 4.12
+153 4.02
+154 39.3
+155 3.16
+168 3.29
+183 3.26
+184 99.99
+185 8.17
+186 1.34
+
+
+Name: 3,4-DICHLOROPHENOL
+Synonym: 3,4-DICHLOROPHENOL
+DB#: JP000003
+InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N"
+Num Peaks: 36
+51 2.25
+53 6.4
+60 4.13
+61 9.78
+62 20.36
+63 32.41
+64 5.58
+71 2.16
+72 8.31
+73 13.57
+74 6.23
+75 5.23
+81 8.28
+82 5.27
+83 2.81
+91 2.06
+97 6.25
+98 25.55
+99 33.74
+100 9.84
+101 12.32
+107 2.31
+109 2.08
+126 7.67
+127 3.67
+128 2.81
+133 5.09
+134 7.44
+135 3.61
+136 4.75
+161 3.6
+162 99.99
+163 8.7
+164 62.28
+165 4.54
+166 9.78
+
+
+Name: 2,5-DICHLOROPHENOL
+Synonym: 2,5-DICHLOROPHENOL
+DB#: JP000004
+InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N"
+Num Peaks: 44
+51 5.05
+52 2.29
+53 22.87
+59 3.69
+60 16.58
+61 33.26
+62 62.1
+63 99.99
+64 11.61
+65 2.73
+66 4.11
+71 2.98
+72 12.03
+73 32.28
+74 12.69
+75 11.42
+81 6.65
+82 4.64
+83 3.82
+84 3.02
+85 2.81
+87 2.86
+89 2.17
+90 2.05
+91 6.28
+96 3.57
+97 15.64
+98 39
+99 33.72
+100 13.84
+101 10.87
+126 9.01
+127 3.11
+128 3.25
+133 6.28
+134 4.28
+135 4.21
+136 2.59
+161 11.74
+162 89.04
+163 12.37
+164 52.89
+165 4.62
+166 8.78
+
+
+Name: 2,6-DICHLOROPHENOL
+Synonym: 2,6-DICHLOROPHENOL
+DB#: JP000005
+InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N"
+Num Peaks: 33
+53 7.25
+60 3
+61 8.88
+62 17.84
+63 70.92
+64 8.02
+65 2.01
+72 5.48
+73 12.35
+74 4.63
+75 4.81
+81 6.73
+82 4.37
+83 2.09
+91 3.83
+97 7.27
+98 34.04
+99 15.04
+100 13.17
+101 4.37
+107 2.61
+125 2.01
+126 33.42
+127 3.34
+128 11.41
+133 3.34
+135 2.17
+161 2.35
+162 99.99
+163 8.23
+164 63.43
+165 4.35
+166 9.91
+
+
+Name: 2,3-DICHLOROPHENOL
+Synonym: 2,3-DICHLOROPHENOL
+DB#: JP000006
+InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N"
+Num Peaks: 42
+51 4.43
+53 10.39
+60 9.21
+61 24.93
+62 43.19
+63 99.99
+64 12.57
+65 4.81
+66 3.39
+71 3.67
+72 15.34
+73 25.07
+74 11.84
+75 8.79
+81 4.78
+82 3.25
+83 2.63
+84 3.87
+85 2.49
+87 5.09
+89 2.21
+91 6.02
+96 3.11
+97 12.05
+98 35.88
+99 22.09
+100 13.5
+101 6.26
+107 3.33
+109 2.73
+125 3.11
+126 59.16
+127 5.61
+128 19.32
+133 5.33
+135 2.84
+161 2.52
+162 68.96
+163 6.51
+164 51.64
+165 2.9
+166 7.58
+
+
+Name: 2,4-DICHLOROPHENOL
+Synonym: 2,4-DICHLOROPHENOL
+DB#: JP000007
+InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N"
+Num Peaks: 37
+51 3.07
+53 12.34
+60 6.21
+61 19.31
+62 35.08
+63 99.99
+64 10.24
+66 2.25
+71 3.05
+72 10.59
+73 19.52
+74 8.59
+75 6.44
+81 6.82
+82 4.45
+83 2.77
+84 2.03
+91 2.34
+96 3.78
+97 31.79
+98 38.03
+99 21.59
+100 13.06
+101 4.67
+125 4.82
+126 20.32
+127 3.76
+128 7.38
+133 4.02
+134 2.72
+135 2.64
+161 19.22
+162 94.19
+163 15.34
+164 55.32
+165 5.54
+166 9.19
+
+
+Name: 3,5-DICHLOROPHENOL
+Synonym: 3,5-DICHLOROPHENOL
+DB#: JP000008
+InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N
+MW: 161.963920108
+Formula: C6H4Cl2O
+PrecursorMZ: 0
+Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N"
+Num Peaks: 32
+51 1.24
+53 4.19
+60 3.61
+61 8.59
+62 16.38
+63 31.53
+64 4.94
+72 4.88
+73 10.01
+74 4.53
+75 3.92
+81 6.85
+82 4.37
+83 2.46
+97 7.3
+98 27.86
+99 28.43
+100 10.31
+101 9.88
+126 8.1
+127 4.51
+128 3.3
+133 4.08
+134 6.58
+135 2.96
+136 4.15
+161 3.31
+162 99.99
+163 8.57
+164 60.06
+165 4.43
+166 9.68
+
+
+Name: 2,4,5-TRICHLOROPHENOL
+Synonym: 2,4,5-TRICHLOROPHENOL
+DB#: JP000009
+InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
+MW: 195.924947756
+Formula: C6H3Cl3O
+PrecursorMZ: 0
+Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N"
+Num Peaks: 65
+51 2.58
+53 14.73
+59 2.03
+60 12.75
+61 30.62
+62 36.79
+63 19.11
+64 2.15
+65 5.23
+66 13.42
+67 7.46
+69 2.46
+71 6.55
+72 13.85
+73 16.02
+74 7.55
+75 4.47
+79 2.34
+80 8.06
+81 5.21
+82 3.22
+83 7.1
+84 6.05
+85 6.38
+86 2.53
+87 3.44
+89 1.93
+95 3.8
+96 33.63
+97 67.27
+98 25.02
+99 31.7
+100 5.86
+106 2.03
+107 8.66
+108 3.94
+109 6.55
+131 12.51
+132 48.06
+133 32
+134 33.42
+135 18.37
+136 6.55
+137 2.96
+149 6.48
+151 3.39
+160 10.69
+161 4.76
+162 10.76
+163 3.58
+164 3.61
+167 4.06
+169 3.89
+177 4.76
+179 2.94
+192 6.69
+194 4.64
+195 6.79
+196 99.99
+197 11.45
+198 92.58
+199 7.82
+200 29.54
+201 2.08
+202 3.15
+
+
+Name: 2,4,6-TRICHLOROPHENOL
+Synonym: 2,4,6-TRICHLOROPHENOL
+DB#: JP000010
+InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
+MW: 195.924947756
+Formula: C6H3Cl3O
+PrecursorMZ: 0
+Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N"
+Num Peaks: 66
+53 14.63
+55 2.49
+57 2.2
+60 12.21
+61 32.06
+62 42.22
+63 36.9
+64 4.32
+65 8.43
+66 23
+67 12.65
+68 2.71
+71 6.78
+72 13.68
+73 17.64
+74 8.84
+75 5.57
+80 9.94
+81 8.84
+82 4.21
+83 8.62
+84 6.16
+85 5.83
+87 3.92
+89 2.2
+90 2.89
+91 2.09
+95 4.84
+96 34.11
+97 70.76
+98 39.72
+99 38.18
+100 10.63
+101 2.64
+106 2.45
+107 9.09
+108 3.77
+109 7.22
+111 2.23
+125 3.44
+126 8.91
+127 2.05
+128 3.52
+131 18.48
+132 57.96
+133 22.12
+134 40.71
+135 10.45
+136 7.81
+160 31.84
+161 5.2
+162 50.47
+163 5.2
+164 22.81
+166 5.57
+167 4.1
+168 2.56
+169 3.63
+195 3.59
+196 99.99
+197 9.68
+198 91.34
+199 7.07
+200 28.42
+201 2.09
+202 3.04
+