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changeset 0:0a0529822d91 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6
author recetox
date Mon, 02 Sep 2024 12:12:30 +0000
parents
children
files macros.xml ms2deepscore_training.xml test-data/Model_Parameter_JSON.json test-data/Trained_model.onnx test-data/clean_spectra.mgf test-data/inp_filtered_library.msp test-data/inp_filtered_spectra.msp test-data/msp_json_score_out.json test-data/ri_match_60.json test-data/usescore_json_score_out.json
diffstat 10 files changed, 12052 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,150 @@
+<macros>
+    <token name="@TOOL_VERSION@">2.0.0</token>
+    <token name="@ONNX_VERSION@">1.16.2</token>
+
+    <xml name="creator">
+        <creator>
+            <person
+                givenName="Zargham"
+                familyName="Ahmad"
+                url="https://github.com/zargham-ahmad"
+                identifier="0000-0002-6096-224X" />
+            <organization
+                url="https://www.recetox.muni.cz/"
+                email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
+                name="RECETOX MUNI" />
+        </creator>
+    </xml>
+
+    <xml name="edam">
+        <xrefs>
+            <xref type="bio.tools">ms2deepscore</xref>
+        </xrefs>
+    </xml>
+
+    <xml name="input_param">
+        <conditional name="scores">
+            <param name="use_scores" label="Use Scores Object" type="select">
+                <option value="False" selected="true">FALSE</option>
+                <option value="True">TRUE</option>
+            </param>
+            <when value="True">
+                <param label="Scores object" name="scores_in" type="data" format="json"
+                    help="Scores objects calculated previously using one of the matchms similarity tools." />
+            </when>
+            <when value="False">
+                <param label="Queries spectra" name="queries" type="data" format="msp"
+                    help="Query mass spectra to match against references."/>
+                <param label="Reference spectra" name="references" type="data" format="msp"
+                    help="Reference mass spectra to match against as library."/>
+            </when>
+        </conditional>
+        <param name="model" type="data" format="onnx" label="Model" 
+            help="Select the trained MS2DeepScore model file (onnx format) in the ONNX format as created by the 'MS2DeepScore Training' tool."/>
+        <param name="model_param" type="data" format="json" label="Configuration"
+            help="Select the MS2DeepScore model configurations  in JSON format. Can be created using the 'MS2DeepScore Config Generator' tool."/>
+    </xml>
+
+    <xml name="training_param">
+        <param label="Training Dataset" name="spectra" type="data" format="msp,mgf"
+            help="Spectra file that should be used for training. (it will be split in training, validation and test sets)."/>
+        <param name="model_param" type="data" format="json" label="Model Settings" help="json file with the MS2Deepscore model settings."/>
+        <param name="validation_split_fraction" type="integer" min="0" max="100" value="20" label="Validation split fraction [%]" 
+            help="The fraction of the inchikeys that will be used for validation and test"/>
+    </xml>
+
+    <xml name="config_generator">
+        <section name="model_structure" title="Model Structure" expanded="true">
+            <repeat name="layers" title="Layer" min="1" default="1" >
+                <param name="dims" type="integer" label="Dimensions" min = "0" value="2000" help="Size of the in-between layer to add." />
+            </repeat>
+            <param name="embedding_dim" type="integer" label="Embedding Dimension" value="400" help="The dimension of the final embedding layer." />
+            <param name="ionisation_mode" type="select" label="Ionisation Mode">
+                <option value="positive" selected="true">Positive</option>
+                <option value="negative">Negative</option>
+                <option value="both">Both</option>
+            </param>
+        </section>
+        
+        <section name="tensorization_settings" title="Tensorization Settings" expanded="true">
+            <param name="min_mz" type="integer" label="Min m/z" value="10" />
+            <param name="max_mz" type="integer" label="Max m/z" value="1000" />
+            <param name="mz_bin_width" type="float" label="m/z Bin Width" value="0.1" />
+            <param name="intensity_scaling" type="float" label="Intensity Scaling" value="0.5" />
+            <param name="fingerprint_type" type="text" value="daylight" label="Fingerprint Type" help="The fingerprint type that should be used for tanimoto score calculations." />
+            <param name="fingerprint_nbits" type="integer" label="Fingerprint Number of Bits" value="2048" help="The number of bits to use for the fingerprint." />
+        </section>
+                
+
+        <section name="training_settings" title="Training Settings" expanded="false">
+            <param name="dropout_rate" type="float" label="Dropout Rate" value="0.0" />
+            <param name="learning_rate" type="float" label="Learning Rate" value="0.00025" />
+            <param name="epochs" type="integer" label="Epochs" value="250" />
+            <param name="patience" type="integer" label="Patience" value="20" help="How long the model should keep training if validation does not improve" />
+            <param name="loss_function" type="select" label="Loss Function">
+                <option value="mse" selected="true">Mean Squared Error (mse)</option>
+                <option value="mae">Mean Absolute Error (mae)</option>
+                <option value="rmse">Root Mean Squared Error (rmse)</option>
+                <option value="risk_mae">Risk Aware MAE (risk_aware_mae)</option>
+                <option value="risk_mse">Risk Aware MSE (risk_aware_mse)</option>
+            </param>
+            <param name="weighting_factor" type="integer" label="Weighting Factor" value="0" />
+            <param name="batch_size" type="integer" value="32" label="Batch Size" help="Number of pairs per batch" />
+            <param name="average_pairs_per_bin" type="integer" value="20" label="Average pairs per bin" help="The aimed average number of pairs of spectra per spectrum in each bin." />
+            <param name="random_seed" type="text" label="Random seed" value="None" help="Specify random seed for reproducible random number generation." />
+        </section>
+    </xml>
+
+    <xml name="citations">
+        <citations>
+            <citation type="doi">https://doi.org/10.1186/s13321-021-00558-4</citation>
+            <citation type="doi">https://doi.org/10.1101/2024.03.25.586580</citation>
+        </citations>
+    </xml>
+
+
+<token name="@HELP@">
+    ms2deepscore provides a Siamese neural network that is trained to predict molecular structural similarities (Tanimoto scores) from pairs of mass spectrometry spectra.
+    The library provides an intuitive classes to prepare data, train a siamese model, and compute similarities between pairs of spectra.
+    In addition to the prediction of a structural similarity, MS2DeepScore can also make use of Monte-Carlo dropout to assess the model uncertainty.
+    MS2DeepScore is able to identify highly-reliable structural matches and to predict Tanimoto scores for pairs of molecules based on their fragment spectra with a root mean squared error of about 0.15.
+    Furthermore, the prediction uncertainty estimate can be used to select a subset of predictions with a root mean squared error of about 0.1.
+    MS2DeepScore can also be used to create chemically meaningful mass spectral embeddings that could be used to cluster large numbers of spectra.
+</token>
+
+
+<token name="@init_scores@">
+from matchms.importing import load_from_msp, scores_from_json
+from matchms import Scores
+#if $scores.use_scores == "True"
+scores = scores_from_json("${scores_in}")
+#else
+scores = Scores(references=list(load_from_msp("$references")), queries=list(load_from_msp("$queries")), is_symmetric=False)
+#end if
+</token>
+        
+<token name="@init_logger@">
+from matchms import set_matchms_logger_level
+set_matchms_logger_level("WARNING")
+</token>
+
+<token name="@json_load@">
+import numpy as np
+import json
+
+with open("$model_param", 'r') as json_file:
+    model_params = json.load(json_file)
+
+# Conditionally convert specific keys if they are present
+if 'base_dims' in model_params:
+    model_params['base_dims'] = tuple(model_params['base_dims'])
+
+if 'same_prob_bins' in model_params:
+    model_params['same_prob_bins'] = np.array(model_params['same_prob_bins'])
+
+if 'additional_metadata' in model_params:
+    model_params['additional_metadata'] = [
+        (entry[0], entry[1]) for entry in model_params['additional_metadata']
+    ]
+</token>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/ms2deepscore_training.xml	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,91 @@
+<tool id="ms2deepscore_training" name="MS2DeepScore Model Training" version="@TOOL_VERSION@+galaxy0">
+    <description>Compute similarity scores using a pre-trained MS2DeepScore model</description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="creator"/>
+    <expand macro="edam" />
+
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">ms2deepscore</requirement>
+        <requirement type="package" version="@ONNX_VERSION@">onnx</requirement>
+    </requirements>
+    
+    <command detect_errors="exit_code"><![CDATA[
+        mkdir processing;
+        cp $spectra processing/input."$spectra.ext";
+        python3 ${python_wrapper}
+    ]]></command>
+<configfiles>
+<configfile name="python_wrapper">
+import onnx
+import os
+import torch
+from ms2deepscore.models import load_model
+from ms2deepscore.SettingsMS2Deepscore import SettingsMS2Deepscore
+from ms2deepscore.wrapper_functions.training_wrapper_functions import train_ms2deepscore_wrapper, StoreTrainingData
+
+@json_load@
+
+settings = SettingsMS2Deepscore(**model_params)
+file = "processing/input.$spectra.ext"
+directory = train_ms2deepscore_wrapper(file, settings, $validation_split_fraction)
+
+expected_file_names = StoreTrainingData(file)
+pt_model_path = os.path.join(expected_file_names.trained_models_folder, directory, settings.model_file_name)
+
+model = load_model(pt_model_path)
+model.eval()
+
+batch_size = 1
+number_of_bins = settings.number_of_bins()
+additional_inputs = len(settings.additional_metadata)
+
+# Create dummy inputs
+spectra_tensors_1 = torch.randn(batch_size, number_of_bins)
+spectra_tensors_2 = torch.randn(batch_size, number_of_bins)
+metadata_1 = torch.randn(batch_size, additional_inputs)
+metadata_2 = torch.randn(batch_size, additional_inputs)
+
+# Export the model to ONNX
+torch.onnx.export(
+    model,
+    (spectra_tensors_1, spectra_tensors_2, metadata_1, metadata_2),
+    "$onnx_trained_model",
+    verbose=True
+)
+
+</configfile>
+</configfiles>
+    
+    <inputs>
+        <expand macro="training_param" />
+    </inputs>
+    
+    <outputs>
+        <data label="Trained model" name="onnx_trained_model" format="onnx"/>
+    </outputs>
+
+    <tests>
+        <test expect_num_outputs="1">
+            <param name="spectra" value="clean_spectra.mgf" ftype="mgf"/>
+            <param name="model_param" value="Model_Parameter_JSON.json" ftype="json" />
+            <param name="validation_split_fraction" value="5"/>
+            <output name="onnx_trained_model" value="Trained_model.onnx" ftype="onnx" compare="sim_size"/>
+        </test>
+    </tests>
+
+    <help>
+<![CDATA[
+Info
+====
+This tool trains a MS2DeepScore model using the provided training data and model configuration.
+The trained model is then exported using ONNX.
+
+About
+=====
+@HELP@
+]]>
+    </help>
+    <expand macro="citations"/>
+</tool>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Model_Parameter_JSON.json	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,50 @@
+{
+    "base_dims": [
+        20,
+        20
+    ],
+    "embedding_dim": 15,
+    "ionisation_mode": "negative",
+    "train_binning_layer": false,
+    "train_binning_layer_group_size": 20,
+    "train_binning_layer_output_per_group": 2,
+    "dropout_rate": 0.0,
+    "learning_rate": 0.00025,
+    "epochs": 2,
+    "patience": 20,
+    "loss_function": "mse",
+    "weighting_factor": 0,
+    "model_file_name": "ms2deepscore_model.pt",
+    "history_plot_file_name": "history.svg",
+    "time_stamp": "2024_08_16_07_50_22",
+    "min_mz": 10,
+    "max_mz": 1000,
+    "mz_bin_width": 0.1,
+    "intensity_scaling": 0.5,
+    "additional_metadata": [],
+    "batch_size": 2,
+    "num_turns": 1,
+    "shuffle": true,
+    "use_fixed_set": false,
+    "average_pairs_per_bin": 2,
+    "max_pairs_per_bin": 100,
+    "same_prob_bins": [
+        [
+            0.0,
+            0.2
+        ],
+        [
+            0.2,
+            1.0
+        ]
+    ],
+    "include_diagonal": true,
+    "random_seed": 42,
+    "fingerprint_type": "daylight",
+    "fingerprint_nbits": 2048,
+    "augment_removal_max": 0.2,
+    "augment_removal_intensity": 0.2,
+    "augment_intensity": 0.2,
+    "augment_noise_max": 10,
+    "augment_noise_intensity": 0.02
+}
\ No newline at end of file
Binary file test-data/Trained_model.onnx has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/clean_spectra.mgf	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,6545 @@
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+BEGIN IONS
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+153.000473 0.00250826881430397 
+153.013046 0.007134054173223357 
+156.024017 0.008584287903830515 
+158.988098 0.0015487344570004331 
+159.949387 0.0012974185672795632 
+162.18541 0.0015724386869369607 
+163.515976 0.0014444521406317657 
+178.00882 0.001686840487395313 
+178.910522 0.001358278108927308 
+179.426331 0.0012509074923695968 
+180.023941 0.21021807375880533 
+181.032272 0.0014581759135889826 
+182.851898 0.001482852714733807 
+183.004364 0.03742135932070929 
+183.150711 0.0014350865796783085 
+184.18306 0.001361525857087034 
+216.00032 0.07036976432878854 
+218.748413 0.001442200375447527 
+219.033325 0.008722682199034715 
+220.053864 0.002119137634099718 
+222.825455 0.0013479468869010529 
+247.06488 0.009214680671581104 
+250.021469 0.0032453350001584165 
+252.788223 0.0013368653514209978 
+254.84024 0.0014569414805622736 
+264.036957 0.11840294866243518 
+266.016724 0.005148004906903799 
+270.069885 0.0018437036300653733 
+274.075409 0.003386558930687423 
+278.016479 0.025966963851954333 
+306.048065 0.1885567316527084 
+335.996277 0.0016951210591739099 
+340.618744 0.0016478285239790046 
+342.024384 1.0 
+342.192444 0.001795215337797163 
+END IONS
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inp_filtered_library.msp	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,4205 @@
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Perylene
+RETENTION_TIME: None
+RETENTION_INDEX: 2886.9
+PRECURSOR_MZ: 252.09323
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.08595400000002
+NUM PEAKS: 3
+250.07765   0.3282529462971431
+252.09323   1.0         "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   0.20573802940517583
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Phenanthrene
+RETENTION_TIME: None
+RETENTION_INDEX: 1832.9
+PRECURSOR_MZ: 178.0775
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 177.070224
+NUM PEAKS: 5
+152.0619    0.1657993569424221
+176.062     0.24558560966311757     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06982   0.12764433529926775     "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.0775    1.0         "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   0.16394988149600653
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10
+INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Anthracene
+RETENTION_TIME: None
+RETENTION_INDEX: 1844.4
+PRECURSOR_MZ: 178.07754
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 177.070264
+NUM PEAKS: 5
+152.06195   0.12450313104470498
+176.06204   0.23295403420236208     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+177.06984   0.1074344883724439      "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9"
+178.07754   1.0         "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   0.1616741186784917
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H10
+INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N
+SMILES: C1CC2=C3C1=CC=CC3=CC=C2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Acenaphthene
+RETENTION_TIME: None
+RETENTION_INDEX: 1528.3
+PRECURSOR_MZ: 154.07741
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 153.070134
+NUM PEAKS: 4
+151.05418   0.10238389021994407     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+152.06194   0.4817565861859871
+153.06969   1.0         "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07741   0.6474388804646675      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2102.7
+PRECURSOR_MZ: 202.07756
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 201.07028400000002
+NUM PEAKS: 4
+200.06207   0.24171329687810797
+201.06982   0.13619007851249254     "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07756   1.0         "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   0.16991400002073
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10
+INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pyrene
+RETENTION_TIME: None
+RETENTION_INDEX: 2154.5
+PRECURSOR_MZ: 202.07759
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 201.070314
+NUM PEAKS: 4
+200.06209   0.24586618300447716
+201.06982   0.1593118347095168      "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9"
+202.07759   1.0         "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   0.1674850452279656
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H14
+INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: para-Terphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2207.5
+PRECURSOR_MZ: 230.10886
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 229.101584
+NUM PEAKS: 4
+228.09344   0.16129127823859243
+229.10123   0.10012953564818355
+230.10886   1.0         "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   0.19770625648125417
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H10S
+INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene
+RETENTION_TIME: None
+RETENTION_INDEX: 2419.3
+PRECURSOR_MZ: 234.04965
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 233.04237400000002
+NUM PEAKS: 4
+189.06969   0.1029349456483978      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+232.03409   0.17475480813114683
+234.04965   1.0         "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   0.1647495902683453
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H12
+INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3-Benzofluorene
+RETENTION_TIME: None
+RETENTION_INDEX: 2257.5
+PRECURSOR_MZ: 216.09326
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 215.085984
+NUM PEAKS: 4
+213.0699    0.22244694695658634     "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9"
+215.0855    1.0         "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11"
+216.09326   0.6974772806686899      "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   0.12220702861686526
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzofluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2770.0
+PRECURSOR_MZ: 252.09328
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.086004
+NUM PEAKS: 3
+250.07774   0.16408889585996975
+252.09328   1.0         "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    0.21782901689787487
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H12
+INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzo(k)fluoranthene
+RETENTION_TIME: None
+RETENTION_INDEX: 2777.2
+PRECURSOR_MZ: 252.09329
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 251.086014
+NUM PEAKS: 3
+250.07776   0.2373279132072469
+252.09329   1.0         "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   0.22118424891906946
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H12
+INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Indeno[1,2,3-cd]pyrene
+RETENTION_TIME: None
+RETENTION_INDEX: 3177.0
+PRECURSOR_MZ: 276.09332
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 275.086044
+NUM PEAKS: 3
+274.07782   0.1848049460710129
+276.09332   1.0         "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   0.23443844640251768
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H14
+INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Dibenzanthracene
+RETENTION_TIME: None
+RETENTION_INDEX: 3190.5
+PRECURSOR_MZ: 278.10898
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 277.101704
+NUM PEAKS: 3
+276.09341   0.14738610147244272
+278.10898   1.0         "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   0.23543160277239075
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5O
+INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Dicofol
+RETENTION_TIME: None
+RETENTION_INDEX: 2379.7
+PRECURSOR_MZ: 360.62118
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 359.613904
+NUM PEAKS: 7
+75.02293    0.12994231777661247     "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True"
+138.99445   0.4297087286075225      "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"
+140.9915    0.24845306764551653
+163.05411   0.1322972779711112      "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7"
+199.03062   0.14037278924536398     "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   1.0         "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"
+252.99939   0.6253229727797112
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H10O
+INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzophenone
+RETENTION_TIME: None
+RETENTION_INDEX: 1659.6
+PRECURSOR_MZ: 182.07237
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 181.06509400000002
+NUM PEAKS: 5
+77.03854    0.5977960128191091      "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    0.15671766719607563     "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   1.0         "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"
+181.06461   0.5904672143379225      "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+182.07237   0.6576681937374738      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O
+INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 4-Methylbenzophenone
+RETENTION_TIME: None
+RETENTION_INDEX: 1786.6
+PRECURSOR_MZ: 196.08788
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 195.08060400000002
+NUM PEAKS: 6
+77.03848    0.13951122747024472     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05412    0.3212464408280555      "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"
+105.03339   0.15718655223648126     "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"
+119.04899   1.0         "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"
+181.06439   0.596836383968807       "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"
+196.08788   0.1726476214143585      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H3Br3O
+INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,6-Tribromophenol
+RETENTION_TIME: None
+RETENTION_INDEX: 1677.9
+PRECURSOR_MZ: 327.77258
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.765304
+NUM PEAKS: 13
+91.05424    0.12901407531457712
+93.0699     0.39657558528477704
+107.0855    0.13358718047226248
+140.93335   0.3495021204196636      "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br"
+142.93132   0.33903574676003734
+220.85945   0.10965662403082953     "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2"
+222.85744   0.1729354647790803
+249.84448   0.16940514033039683
+251.84236   0.10406595476734717
+327.77258   0.32630136214157196     "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"
+329.77054   1.0
+331.76843   0.9368398256197722
+333.76639   0.3088559227125945
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H4Cl2N2O2
+INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline
+RETENTION_TIME: None
+RETENTION_INDEX: 1755.7
+PRECURSOR_MZ: 205.96413
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 204.95685400000002
+NUM PEAKS: 17
+72.98383    0.1138224732877912      "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+81.0698     0.15770056051847958
+96.98386    0.368135838150289       "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+113.13227   0.10627955859169733
+123.9947    0.6418374496409178      "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"
+125.99171   0.23429015589420213
+132.96051   0.1574597127342792      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+134.95746   0.11198327202662463
+147.97133   0.22133911368015413     "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N"
+149.96834   0.158116570327553
+159.97116   0.23778244876510773     "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"
+161.96817   0.12724426344368542
+169.10082   0.1908937642319145
+175.9661    1.0         "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"
+177.96314   0.5540265370467683
+205.96413   0.5544425468558416      "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"
+207.96118   0.35856761254160097
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12
+INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1-Methylphenanthrene
+RETENTION_TIME: None
+RETENTION_INDEX: 1967.3
+PRECURSOR_MZ: 192.09314
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 191.08586400000002
+NUM PEAKS: 6
+165.06982   0.19283412821144894     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+189.06987   0.4226930634367428      "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9"
+190.07762   0.24139300375152878
+191.0854    0.8124474980164376      "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09314   1.0         "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   0.15084141884356528
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3O2
+INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Triclosan
+RETENTION_TIME: None
+RETENTION_INDEX: 2122.8
+PRECURSOR_MZ: 287.95074
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 286.943464
+NUM PEAKS: 24
+73.04685    0.15816850513503233
+74.01516    0.1252852795739825      "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    0.14224039558767593
+79.0543     0.12675922403955878     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True"
+85.99185    0.16914225941422595
+87.04412    0.12811905667554202     "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2"
+108.98403   0.1194370483073412      "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"
+113.98679   0.16752567516165842
+114.99461   0.2743723849372385      "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO"
+145.96848   0.44968619246861924
+147.96553   0.3611449220235831
+155.04933   0.1308672499049068      "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O"
+189.01002   0.12139596804868771     "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO"
+218.01298   0.7255135032331685
+219.01636   0.12110117915557246
+220.01001   0.299201217192849
+251.97409   0.16856219094712818
+252.98207   0.26340813997717766     "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   0.12531380753138074
+254.97897   0.18220806390262456
+287.95074   1.0         "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"
+289.94778   0.9450076074553062
+290.95123   0.14381894256371244
+291.94488   0.24106124001521492
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H11N3O
+INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Drometrizole
+RETENTION_TIME: None
+RETENTION_INDEX: 2085.6
+PRECURSOR_MZ: 225.0898
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 224.082524
+NUM PEAKS: 7
+154.06519   0.12029637550824271     "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N"
+167.07303   0.10978550169456537
+168.08078   0.21080630178661167     "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N"
+196.07574   0.12338601742449751     "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO"
+224.08197   0.10177629029774606     "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O"
+225.0898    1.0         "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"
+226.09306   0.15135353726774808
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H22O
+INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Enzacamene
+RETENTION_TIME: None
+RETENTION_INDEX: 2079.0
+PRECURSOR_MZ: 254.16666
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 253.15938400000002
+NUM PEAKS: 47
+77.03863    0.10750379130130198     "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True"
+79.0543     0.12754096794608988     "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.05433    0.26903710897851796     "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"
+93.07002    0.14613526089327436     "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True"
+95.08562    0.1446684949827451      "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+105.06999   0.4102984082505085      "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    0.1765154259193657      "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"
+108.09341   0.11665266903631291     "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False"
+115.05432   0.5723412131368093      "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   0.13786405448328842     "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   0.10415630112286205     "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   0.138090935506084       "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"
+128.06213   1.0         "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.06993   0.39532227056159025     "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9"
+141.06995   0.4838994081191563      "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+142.07779   0.2048178384209081
+143.0856    0.4794692576214112      "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11"
+144.08899   0.10577233086417788
+145.06488   0.1487065791516242      "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"
+148.0883    0.1420135889791548
+149.09615   0.2396460656044389      "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"
+152.06206   0.15114853542329232
+153.0699    0.23051509952912236     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07773   0.16321701368848837
+155.08554   0.9447285985519418      "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+156.08894   0.1968252578283904
+157.06482   0.42341969406885244     "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O"
+165.06993   0.23625877173778922     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+167.08554   0.1359455167115785      "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+168.09334   0.17194198214406547
+169.10121   0.7571218749129295      "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13"
+170.10907   0.39231510191734364
+171.08046   0.3553573774145912      "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O"
+172.0883    0.19704815848236498
+181.10112   0.15646829835252535     "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13"
+183.11685   0.5642292214796623      "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15"
+184.12019   0.15269888907906207
+196.12472   0.12664140459254955
+197.09608   0.16433549732718233     "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O"
+198.14032   0.13762125198520894
+211.11182   0.14884390187594781     "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   0.559430886865977       "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   0.17141458327528628
+226.17166   0.20477604454828785
+239.14314   0.5064223250926431      "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"
+254.16666   0.7362627521066102      "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   0.14387640158737108
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H24ClN3O
+INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
+RETENTION_TIME: None
+RETENTION_INDEX: 2652.8
+PRECURSOR_MZ: 357.16022
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.152944
+NUM PEAKS: 5
+286.07428   0.15667368831992712     "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"
+342.13669   1.0         "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   0.1996039136905972
+344.13367   0.3198490480102153
+357.16022   0.159671581823949       "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H25N3O
+INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Octrizole
+RETENTION_TIME: None
+RETENTION_INDEX: 2571.9
+PRECURSOR_MZ: 323.19928
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.192004
+NUM PEAKS: 2
+252.11322   1.0         "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   0.1670269056972615
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O
+INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran
+RETENTION_TIME: None
+RETENTION_INDEX: 2336.9
+PRECURSOR_MZ: 303.90103
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 302.893754
+NUM PEAKS: 8
+170.99954   0.19919000508114892     "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl"
+240.93722   0.29709477837223897     "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3"
+242.93437   0.2828107720357474
+303.90103   0.7789640433989897      "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   0.10288131033864363
+305.8981    1.0
+306.90143   0.12576441402397107
+307.89508   0.46875093403473117
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2425.2
+PRECURSOR_MZ: 391.80484
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797564
+NUM PEAKS: 21
+125.96446   0.11282658898725292
+126.96298   0.1199426027777634
+160.93324   0.13390558087955035
+161.93175   0.23494918241727158
+162.93025   0.12158276979540167
+251.92938   0.35280837640712015
+253.92644   0.3996574793168213
+255.92352   0.1306959585663802
+321.86697   0.491777606459947
+323.86395   1.0
+325.86102   0.6214128891947315
+327.85797   0.19367768217322992
+356.83582   0.224406237118825       "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   0.47524141154394733
+360.82993   0.37889927718822597
+362.827     0.10215084362533826
+391.80484   0.3062645411757807      "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   0.7375525810640907
+395.7988    0.7633709830136646
+397.79581   0.39858128139988513
+399.79297   0.12039964195723148
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,6-Trichlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1796.7
+PRECURSOR_MZ: 255.96082
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 254.95354400000002
+NUM PEAKS: 11
+150.04637   0.22973341862993868
+151.05412   0.1124176398547218      "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+186.02303   0.7829112525582804
+187.02635   0.10474341635793466
+188.02004   0.25713584178008586
+220.99202   0.10210375606350011     "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   1.0         "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    0.14152387093300553
+257.95782   0.9481686568268648
+258.96121   0.12526467156016707
+259.9549    0.30203451651377566
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl8
+INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2473.0
+PRECURSOR_MZ: 425.76611
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 424.75883400000004
+NUM PEAKS: 32
+143.94353   0.19917683692724733
+155.08545   0.17406773422757627
+165.06982   0.11842331263254445
+167.08545   0.10563069247352032
+169.10109   0.4058375056230976
+177.91374   0.15695306977314818
+179.9108    0.2274249426005877
+181.10103   0.10125548434588039
+183.11674   0.29783547254467807
+190.1676    0.4896651847005007
+197.13242   0.11088573281376884
+199.14803   0.18079266689645906
+214.87974   0.10051352756632334
+225.16374   0.2224999853945516
+226.16644   0.15015978360567625
+281.22656   0.11646851941648312
+285.89044   0.19120109365597743
+287.88751   0.2607399704385724
+289.88458   0.12792737002611454
+309.2576    0.2491695342030391
+337.289     0.11788583213081807
+355.82809   0.28559376989992347
+357.82507   0.5160099083362057
+359.82217   0.3801103003464412
+361.81924   0.10720983355630985
+365.3201    0.16967091003627993
+425.76611   0.10762696516308444     "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"
+427.76276   0.8192248596416407
+428.76608   0.11426543357734169
+429.75974   1.0
+431.75684   0.6385268360509204
+433.7536    0.14203798585024158
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10Cl12
+INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Mirex
+RETENTION_TIME: None
+RETENTION_INDEX: 2586.7
+PRECURSOR_MZ: 512.64551
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 511.63823399999995
+NUM PEAKS: 10
+234.84367   0.43369352460900384
+236.84068   0.6650499295086983
+238.83771   0.44043433768188295
+240.83473   0.13064329351758183
+269.81265   0.5226724328502642
+271.80963   1.0
+273.80661   0.7510671782837015
+275.80356   0.33307352323284967
+331.80939   0.1291652453726816
+333.80643   0.10356789930065016
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: beta-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1775.6
+PRECURSOR_MZ: 271.0274
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 270.020124
+NUM PEAKS: 15
+82.94498    0.12358550079761353     "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2"
+84.98396    0.16178388108625344     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+86.99962    0.10403278897407038     "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl"
+108.96066   0.32232231081818785     "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95768   0.2529851482736695
+145.96838   0.1612639644827754
+146.9762    0.10685685304298619     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96541   0.10292187634679262
+172.96669   0.1162758131348273
+180.93718   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93419   0.970081435279627
+184.93121   0.31443599291954033
+216.91392   0.3749595571839558      "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"
+218.91092   0.48447220719713485
+220.90796   0.24157583949292516
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1732.4
+PRECURSOR_MZ: 281.05096
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043684
+NUM PEAKS: 12
+84.98394    0.11674729921669122     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96063   0.16541309679560318     "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   0.14710256941891034
+145.96834   0.14364803519859948
+147.96538   0.10023135935718985
+172.96664   0.10793759803436878
+180.93713   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93413   0.9569332500243296
+184.93117   0.30277119313032647
+216.91385   0.2545604316360098      "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"
+218.91086   0.3215038755594743
+220.9079    0.16083102367457688
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Lindane
+RETENTION_TIME: None
+RETENTION_INDEX: 1798.0
+PRECURSOR_MZ: 281.05078
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043504
+NUM PEAKS: 13
+84.98393    0.12743808552662747     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96062   0.204934009242788       "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True"
+110.95764   0.1805441408131234
+145.96832   0.1555417745473629
+146.97615   0.10705343847465693     "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2"
+147.96536   0.10372616589365341
+172.96664   0.10761468791065139
+180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93411   0.9626849076540578
+184.93114   0.3142059273939285
+216.91383   0.2599034801934369      "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"
+218.91086   0.340640567260198
+220.9079    0.16171462447585847
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: delta-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1842.6
+PRECURSOR_MZ: 281.05093
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043654
+NUM PEAKS: 11
+84.98393    0.13729176478711852     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96062   0.21056893250811184     "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   0.1600108917772944
+145.96832   0.14426211140229678
+147.96533   0.10273773160498025
+180.93712   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93413   0.9922244956853058
+184.93115   0.3100645363861578
+216.91385   0.308632580354543       "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"
+218.91084   0.3884841603462439
+220.9079    0.1853256752152787
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6H6Cl6
+INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: epsilon-Hexachlorocyclohexane
+RETENTION_TIME: None
+RETENTION_INDEX: 1865.9
+PRECURSOR_MZ: 281.05087
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.043594
+NUM PEAKS: 12
+84.98395    0.11514677109813332     "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl"
+108.96065   0.15902631880748616     "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   0.13881215139284905
+145.96837   0.17433819772737866
+147.96539   0.1158377700799888
+172.96669   0.12468671727985782
+180.93716   1.0         "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3"
+182.93417   0.9604029329413964
+184.9312    0.3096467440121301
+216.9139    0.19383878522112022     "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"
+218.91093   0.24660810379845877
+220.90796   0.1192696278694617
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6HCl5
+INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pentachlorobenzene
+RETENTION_TIME: None
+RETENTION_INDEX: 1554.6
+PRECURSOR_MZ: 247.85138
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 246.84410400000002
+NUM PEAKS: 7
+107.97605   0.12669927202096
+214.87953   0.12106185804651452
+242.88576   0.10591030358100334
+247.85138   0.624426461427925       "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"
+249.84834   1.0
+251.84531   0.6362565602567671
+253.84238   0.2065958379626832
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C6Cl6
+INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Hexachlorobenzene
+RETENTION_TIME: None
+RETENTION_INDEX: 1744.5
+PRECURSOR_MZ: 281.81253
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 280.805254
+NUM PEAKS: 13
+141.9371    0.2369626242602266
+143.93411   0.14496105624974515
+176.90585   0.10266443391796096     "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3"
+178.90289   0.10278381055486786
+211.87474   0.1600980795817937
+213.87176   0.19777157033881917
+246.84361   0.17558165690825692     "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   0.2867803035784051
+250.83769   0.1798511968576649
+281.81253   0.5143492690729664      "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"
+283.80948   1.0
+285.80646   0.7967881436308124
+287.8035    0.34329247999536966
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H8Cl4
+INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene
+RETENTION_TIME: None
+RETENTION_INDEX: 2107.7
+PRECURSOR_MZ: 315.93729
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 314.930014
+NUM PEAKS: 8
+176.0619    0.256180944368024       "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+210.02303   0.11865352352312271
+245.99974   1.0
+247.00301   0.15529878980233494
+247.99667   0.6509146315878063
+249.99373   0.10951290221335282
+315.93729   0.1631848677457494      "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"
+317.9343    0.2064044831477943
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H10Cl4
+INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane
+RETENTION_TIME: None
+RETENTION_INDEX: 2185.6
+PRECURSOR_MZ: 301.05832
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 300.051044
+NUM PEAKS: 9
+165.06973   0.584350598804732       "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+176.0619    0.1298604133102326      "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+199.03073   0.2838833840803587      "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    0.19955104110719868
+201.02777   0.12001706628696929     "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2"
+212.03862   0.12325646716197533
+235.00748   1.0         "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   0.11034039904287411
+237.00444   0.6310846305365071
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H9Cl5
+INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane
+RETENTION_TIME: None
+RETENTION_INDEX: 2336.2
+PRECURSOR_MZ: 321.92813
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 320.920854
+NUM PEAKS: 11
+165.06979   0.5551509838832829      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+176.06195   0.14979188815851882     "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8"
+199.03081   0.17841016698884507     "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   0.15635927820898882
+212.0387    0.18236225921782026
+235.00755   1.0         "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   0.13846487141545197
+237.00452   0.6377077382407667
+239.00159   0.1082383923418258
+245.9997    0.16072943195798148
+247.99672   0.10828610184921679
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl4O2
+INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2339.3
+PRECURSOR_MZ: 319.89587
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 318.888594
+NUM PEAKS: 11
+121.0647    0.11712516374895796
+193.96837   0.2691090071851058
+195.96542   0.19488607042197612
+256.93222   0.26022686673812073     "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O"
+258.92932   0.2220386249057203
+260.9263    0.15915902504862847     "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2"
+284.92712   0.11099202095986661     "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   0.10528561787940137
+319.89587   0.34044400778055656     "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"
+321.89291   1.0
+323.88989   0.38846711126989797
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H7Cl3
+INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1905.2
+PRECURSOR_MZ: 255.96072
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 254.95344400000002
+NUM PEAKS: 9
+150.04633   0.19675424064870714
+151.05411   0.10741867997880139     "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7"
+186.02295   0.6615747380748548
+188.01996   0.21788215870051034
+255.96072   1.0         "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   0.12984992347004956
+257.9577    0.9656694610290221
+258.96109   0.11713529679908387
+259.95474   0.3100617428074818
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2135.0
+PRECURSOR_MZ: 323.88284
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875564
+NUM PEAKS: 14
+126.97234   0.1139760053801036
+127.97086   0.1285862154467484
+184.00738   0.2651781445777974
+253.94518   0.8670228279793929
+255.94218   0.825204831033351
+257.93924   0.26642082185720606
+288.91412   0.2570604940561985      "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"
+290.91113   0.35259211821957104
+292.9082    0.15617864584076604
+323.88284   0.5617695117948425      "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"
+325.87982   1.0
+326.88315   0.10120138105975197
+327.8768    0.6270619122201133
+329.87387   0.20061377955846046
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2262.5
+PRECURSOR_MZ: 323.88257
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875294
+NUM PEAKS: 9
+184.00722   0.1787996380990768
+253.94498   0.47230986265774205
+255.94197   0.4243421250101838
+257.93903   0.1311869406937006
+323.88257   0.6252434469776557      "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"
+325.87955   1.0
+326.88287   0.12558926817973268
+327.87649   0.5884716975468778
+329.87357   0.1991025371655954
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2356.3
+PRECURSOR_MZ: 357.84372
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83644400000003
+NUM PEAKS: 17
+143.95274   0.14435782636369077
+144.95125   0.1882991243292841
+217.96837   0.31862367315063145
+219.96539   0.2029870242125643
+287.9061    0.6930703722038771
+289.90311   0.8783236590668821
+290.90637   0.11433919108504711
+291.90015   0.3660049117831417
+322.87479   0.14695576433353946     "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"
+324.87183   0.23626033538665936
+326.86887   0.14854607954961016
+357.84372   0.5304308720621329      "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"
+359.84067   1.0
+360.84402   0.12931632161480763
+361.83768   0.7826022174954016
+362.8411    0.10219905959239332
+363.83466   0.329890068176227
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2293.5
+PRECURSOR_MZ: 367.8283
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 366.821024
+NUM PEAKS: 20
+108.98398   0.11944395091132891     "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl"
+143.95279   0.170697498347331
+144.95128   0.20731272018913255
+145.9498    0.1502604254202101
+217.96841   0.365750055622516
+219.96542   0.22967257145692577
+287.90616   0.7727412056400431
+288.90942   0.10509454227071119
+289.90314   0.9974253577848313
+290.90637   0.12727472080698266
+291.90021   0.4722331599831612
+293.89728   0.10716337973611718
+322.87488   0.22668296126271914     "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"
+324.87186   0.3732330847527079
+326.8689    0.23192468311172362
+357.84375   0.5179800783357102      "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"
+359.84073   1.0
+360.84415   0.1242162827512577
+361.83774   0.771675974434451
+363.83472   0.3284025373471181
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2504.8
+PRECURSOR_MZ: 391.80481
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797534
+NUM PEAKS: 23
+125.96443   0.10519364740534816
+126.96295   0.1039246591209955
+160.93321   0.14225803382314006
+161.93175   0.23561916699761715
+162.93027   0.11483723441223193
+251.92937   0.3757637716772571
+253.92639   0.3709422367288854
+255.92346   0.10128636318506751
+321.86694   0.6255620987225311
+323.86392   1.0
+324.8671    0.12798475972994441
+325.86096   0.5885220164813344
+327.85797   0.1862573843328038
+356.83578   0.16020175569234843     "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"
+358.83282   0.267397136450887
+360.82986   0.2275734503243315
+391.80481   0.4156872600608949      "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"
+393.80167   0.8739450953137411
+394.80502   0.12031911900979614
+395.79871   0.784703261517077
+396.80212   0.11182765339555202
+397.79572   0.4226051595181361
+399.79269   0.11401968328038126
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1967.4
+PRECURSOR_MZ: 289.92169
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914414
+NUM PEAKS: 14
+109.99176   0.11956254866316096
+150.04626   0.23743404372439317
+184.00725   0.11146855820268203
+219.98395   1.0
+220.98724   0.1299549538186953
+221.98093   0.6463700995601327
+223.97798   0.10699687266493904
+254.95282   0.4269302843638292      "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"
+256.94983   0.41247469795907615
+258.94696   0.12808340158087655
+289.92169   0.6797940185442729      "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"
+291.91867   0.872578333324925
+292.92203   0.11318539732402363
+293.91571   0.41955968983383474
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1958.0
+PRECURSOR_MZ: 289.92172
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914444
+NUM PEAKS: 10
+149.02322   0.186950241809456
+150.04628   0.17970502020472892
+219.98398   0.6878177968060808
+220.98724   0.10715940930064821
+221.98097   0.4227938932709468
+289.92172   0.8007852565584458      "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   0.11325929556235725
+291.9187    1.0
+292.92203   0.14498303172651028
+293.91571   0.4723283060392258
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H6Cl4
+INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1964.7
+PRECURSOR_MZ: 289.92172
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 288.914444
+NUM PEAKS: 10
+150.04626   0.18666041219279686
+219.98396   0.7420163556850798
+220.98727   0.10269741878905546
+221.98094   0.48662445791189646
+254.9529    0.1141148796956125      "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"
+256.94998   0.11130339958627042
+289.92172   0.7911178382696651      "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"
+291.9187    1.0
+292.92203   0.13254535673106965
+293.91568   0.4014158193858514
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2134.2
+PRECURSOR_MZ: 323.88272
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875444
+NUM PEAKS: 19
+108.98399   0.10010905345871565     "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"
+126.97229   0.144272806202161
+127.9708    0.14053400754928005
+184.00729   0.3294525483551339
+186.00435   0.10871169991761895
+217.96838   0.10513255513723739
+253.94508   1.0
+254.94836   0.13549704571376575
+255.94206   0.9678750919777395
+256.9454    0.12237433538074367
+257.93912   0.3051480788358078
+288.914     0.4082757165290239      "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"
+290.91101   0.5182461418930295
+292.90805   0.24761612065216854
+323.88272   0.611410470123654       "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"
+325.87967   0.971118588277785
+326.883     0.12489663961157653
+327.87665   0.6057319947617469
+329.87372   0.19973815019105043
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2258.7
+PRECURSOR_MZ: 323.88266
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.875384
+NUM PEAKS: 8
+184.00726   0.2184289123482352
+253.94501   0.5555143003416603
+255.94203   0.5326602426570348
+257.93909   0.16377894634762327
+323.88266   0.6293139761323833      "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"
+325.87961   1.0
+327.87656   0.6337241179947721
+329.87363   0.20111698346967805
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H5Cl5
+INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2316.2
+PRECURSOR_MZ: 323.88278
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 322.87550400000003
+NUM PEAKS: 9
+184.00734   0.17586729353059583
+253.9451    0.46088696200599566
+255.94211   0.44144316841605397
+257.93915   0.13953787833547612
+323.88278   0.627164070596918       "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"
+325.87973   1.0
+326.88306   0.127401931547596
+327.87665   0.6277911537364534
+329.87369   0.20088246943049248
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2305.4
+PRECURSOR_MZ: 357.84381
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83653400000003
+NUM PEAKS: 13
+143.95281   0.12186479809128566
+144.95129   0.15084134008401126
+145.94981   0.11475556872011321
+217.96841   0.2681144200349916
+219.96544   0.16696852719929164
+287.90616   0.5579816661635268
+289.90314   0.7099100408384966
+291.90018   0.3437775651435183
+357.84381   0.523764169746294       "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"
+359.84076   1.0
+360.84412   0.1268884227519468
+361.83771   0.785287662262603
+363.83475   0.3267529677769785
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2357.8
+PRECURSOR_MZ: 357.84369
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.836414
+NUM PEAKS: 15
+143.95274   0.15132014320375844
+144.95126   0.12949638913900952
+217.96834   0.35604153693235996
+219.96535   0.22503870916652924
+287.90607   0.6502192352411409
+288.90939   0.1014972467115987
+289.90305   0.8121455160810562
+290.9064    0.11906080693812211
+291.90012   0.3805620953764327
+357.84369   0.5513754220069388      "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"
+359.84064   1.0
+360.84399   0.14428620619443422
+361.83758   0.783697090151979
+362.841     0.10949574069734469
+363.8346    0.31273539429709135
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2356.1
+PRECURSOR_MZ: 357.84381
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83653400000003
+NUM PEAKS: 14
+143.95281   0.11765425970710866
+144.95131   0.15066335395025868
+145.9498    0.10964891075316306
+217.9684    0.2721105823389672
+219.96542   0.17258976047659536
+287.90616   0.548282176898278
+289.90314   0.7180832290813438
+291.90018   0.3425441019963851
+357.84381   0.5181126563536642      "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"
+359.84076   1.0
+360.84412   0.12112084102657891
+361.83771   0.7953391578255142
+362.8411    0.10102257339307637
+363.83472   0.3337230947178776
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H4Cl6
+INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2360.8
+PRECURSOR_MZ: 357.84372
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 356.83644400000003
+NUM PEAKS: 11
+143.95276   0.10194138585975374
+144.95126   0.11834447359393176
+217.96837   0.2343739216884521
+219.96538   0.18259496392875968
+287.9061    0.5451058033039716
+289.90308   0.6357453589470978
+291.90015   0.27893575588576824
+357.84372   0.4677077884474014      "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"
+359.8407    1.0
+361.83765   0.7728497029986188
+363.83469   0.3310555226054107
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H3Cl7
+INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2504.6
+PRECURSOR_MZ: 391.8049
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 390.797624
+NUM PEAKS: 14
+160.93323   0.11466256087968972
+161.93172   0.1511312870266689
+162.93024   0.11911991420769333
+251.92937   0.3115512336518687
+253.92639   0.30397417964981344
+321.86694   0.4805559537785768
+323.86392   0.8262286041228353
+325.86093   0.5315069749300312
+327.858     0.16546971051123657
+391.8049    0.3772814681212785      "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"
+393.8017    1.0
+395.79868   0.9570116096002315
+397.79565   0.5034961290569777
+399.79269   0.15857337571287303
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Prallethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2097.0
+PRECURSOR_MZ: 286.00912
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 285.001844
+NUM PEAKS: 10
+77.03854    0.2490465293668955      "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+79.05421    0.4322654462242563      "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    0.8927383676582761      "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05422    0.17621662852784134     "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"
+93.06988    0.1086651411136537      "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"
+95.08552    0.21961098398169338     "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"
+103.05421   0.19533943554538521     "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"
+105.06987   0.26085430968726164     "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"
+123.11674   1.0         "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   0.10585812356979404
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H24O3
+INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Prallethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2102.2
+PRECURSOR_MZ: 299.06155
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 298.054274
+NUM PEAKS: 9
+77.03857    0.25578856152512996     "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True"
+79.05423    0.49189774696707106     "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    0.8716031195840555      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05425    0.18207105719237435     "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"
+95.08554    0.2644887348353553      "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"
+103.05423   0.19050259965337954     "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"
+105.0699    0.22903812824956674     "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"
+123.11678   1.0         "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   0.12684575389948008
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Resmethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2394.5
+PRECURSOR_MZ: 338.18805
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.180774
+NUM PEAKS: 15
+71.08552    0.11941837275072957     "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True"
+79.05422    0.13118162048878323     "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06989    0.5417009385809738      "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.0855     0.13361539588286328     "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"
+85.10119    0.1362745208504693      "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"
+91.05424    0.20537233383285822     "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.08553    0.15193631621052156     "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"
+115.05422   0.270211039875607       "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"
+123.11678   0.47303128978828407     "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"
+128.06203   1.0         "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   0.1748938040134759      "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"
+141.06978   0.21640882919629076     "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   0.7566393618100078      "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"
+171.08034   0.22246509898480016     "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   0.12959853973476354
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H26O3
+INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Resmethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2407.6
+PRECURSOR_MZ: 326.96612
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 325.958844
+NUM PEAKS: 12
+79.05426    0.14477662959164891     "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    0.5882551953231137      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05428    0.2173998404810111      "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+95.08557    0.12247026548517438     "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"
+115.05426   0.2763622658708247      "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"
+123.11682   0.5740352168844715      "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"
+128.06206   1.0         "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   0.1784929837939225
+141.06987   0.21189205297432795     "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   0.6698412698412698      "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"
+171.08035   0.19726012989403383     "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   0.1101943151639452
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Tetramethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2448.8
+PRECURSOR_MZ: 327.03519
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.027914
+NUM PEAKS: 3
+135.04404   0.11607213506261824     "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"
+164.07051   1.0         "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   0.10446204421042031
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H25NO4
+INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Tetramethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2468.0
+PRECURSOR_MZ: 327.03525
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 326.02797400000003
+NUM PEAKS: 7
+79.05426    0.15483202084206685     "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True"
+81.06992    0.19882971728029697     "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+107.04917   0.18171135304251004     "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+123.11681   0.17848686661427257     "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   0.1242956593195492      "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"
+164.07054   1.0         "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   0.1358851419432427
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22ClF3O2
+INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Bifenthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2464.2
+PRECURSOR_MZ: 355.06982
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 354.062544
+NUM PEAKS: 6
+165.06984   0.621564578609167       "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   0.7657504519268457      "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   0.1262454620172233
+179.08542   0.10610962100334094     "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11"
+181.10103   1.0         "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   0.13922533078281138
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H23NO3
+INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fenpropathrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2481.2
+PRECURSOR_MZ: 349.16678
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 348.159504
+NUM PEAKS: 11
+97.1012     0.3281252992326541      "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"
+125.09609   0.17618566686926293     "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"
+141.06982   0.11818114927513881     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06195   0.18774978052072278
+153.06973   0.1101055214031353      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08066   0.17173207703495844     "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   1.0         "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   0.1425798869291145
+209.08347   0.16276643675519417
+210.06744   0.129631365529003       "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"
+265.0733    0.25570973701796457
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Phenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2517.1
+PRECURSOR_MZ: 344.97644
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.96916400000003
+NUM PEAKS: 16
+79.05424    0.18103173233329672     "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+81.06992    0.7301574848451564      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+89.03856    0.10629573258435193     "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True"
+91.05427    0.11011386400129712     "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+95.08556    0.14984335200556506     "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"
+115.05421   0.12745759520484537     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.1168    0.8356111363909766      "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   0.10623296878023777
+153.06979   0.2483772941477983      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07768   0.10013441914714451
+155.08546   0.15347842232717726     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06982   0.2071205535767523      "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05693   0.23700135465210545
+181.06467   0.11844575899745284     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08037   1.0         "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   0.26381718995988346
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H26O3
+INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Phenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2532.4
+PRECURSOR_MZ: 344.97592
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.968644
+NUM PEAKS: 15
+79.05424    0.2212694825617967      "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     0.7819770286326678      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05425    0.11592502853947767     "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+95.08554    0.1661335414579596      "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"
+115.05424   0.10376954080562868     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+123.1168    1.0         "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   0.1092339771218228
+153.06978   0.24717983365561588     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+154.07761   0.10073270740628568
+155.08539   0.15112876546373738     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+165.06981   0.20661999394264147     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.0569    0.24452042028749155
+181.06467   0.14259837383221116     "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O"
+183.08034   0.9423153088087971      "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   0.260331290916292
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyphenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2652.8
+PRECURSOR_MZ: 375.18237
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.175094
+NUM PEAKS: 14
+77.03858    0.11206461383139828     "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    0.25956270432987727     "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     0.9871316776391426      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05426    0.1196312613810255      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06992    0.10701137243604822     "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"
+95.08556    0.229211541053622       "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"
+121.10117   0.26194132214149607     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11679   1.0         "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   0.10449796628177106
+152.06197   0.2242058720145043
+153.06972   0.1266376122905825      "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08072   0.11234476215143338     "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   0.6705297181866475      "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"
+209.08353   0.10903319757592415
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C24H25NO3
+INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyphenothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2656.7
+PRECURSOR_MZ: 365.31995
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 364.312674
+NUM PEAKS: 14
+77.03859    0.11065027172558209     "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    0.24311649299496435     "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    0.9506375579598145      "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05428    0.11884878097422347     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06995    0.10080333549384254     "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"
+95.08556    0.22104190556912798     "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"
+121.10118   0.2527234880590318      "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+123.11681   1.0         "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   0.101638455402104
+152.06198   0.22234132721743033
+153.06979   0.10410018946003889     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+180.08069   0.10850638181183626     "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   0.646750511043526       "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"
+209.08356   0.10535286932243107
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Flucythrinate_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2833.7
+PRECURSOR_MZ: 451.1593
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 450.152024
+NUM PEAKS: 8
+107.0492    0.28126786850934826     "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+152.06204   0.11462277891057385
+157.04596   1.0         "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"
+181.06477   0.45840211023723987     "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"
+184.03307   0.19032996731074214
+199.0929    0.4239705041481913      "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"
+225.04298   0.32955195218521754
+225.07846   0.32934562147349794
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C26H23F2NO4
+INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Flucythrinate_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2862.3
+PRECURSOR_MZ: 451.15881
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 450.151534
+NUM PEAKS: 7
+107.04916   0.2662992801291935      "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+157.04588   1.0         "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"
+181.06467   0.33440143061777505     "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"
+184.03294   0.1652637245330876
+199.0928    0.3905677764294773      "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"
+225.04286   0.23083127286661861
+225.07837   0.2601808344662099
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Fenvalerate
+RETENTION_TIME: None
+RETENTION_INDEX: 2945.0
+PRECURSOR_MZ: 419.1279
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 418.120624
+NUM PEAKS: 13
+115.05422   0.13834418866958106     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+125.01525   1.0         "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   0.1006623852114002
+127.01228   0.32405119542549976
+141.06985   0.11812908078993653     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.00226   0.2683253513372186
+152.06195   0.11785334721816951
+167.06209   0.18376884067864369     "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"
+169.06471   0.14544544356965217     "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"
+181.06465   0.42773326480149415     "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"
+209.08351   0.10335101062154273
+225.04283   0.5379544138341512      "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07832   0.5269313173550636
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C25H22ClNO3
+INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Fenvalerate
+RETENTION_TIME: None
+RETENTION_INDEX: 2965.3
+PRECURSOR_MZ: 419.12869
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 418.121414
+NUM PEAKS: 8
+125.01526   1.0         "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"
+127.01229   0.2448858925616286
+141.06985   0.12025130391985228     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+167.06207   0.1791068933510823      "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"
+169.03462   0.11994080748890966
+181.06467   0.3667458322460453      "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"
+225.04283   0.49084531001747367     "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"
+225.07834   0.28912502766391074
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Br2NO3
+INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Deltamethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 3045.5
+PRECURSOR_MZ: 489.12466
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 488.117384
+NUM PEAKS: 15
+77.03859    0.17871327345759805     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05428    0.34011824705510674     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+92.0621     0.11608069684524078     "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8"
+93.06994    0.2044274946969355      "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+147.06555   0.10369183553730198     "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO"
+171.98817   0.5830888658211851
+180.08067   0.19115855034526336     "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    1.0         "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   0.10088233966692242
+191.00095   0.10227016292819426
+207.03229   0.4587263618720946
+229.00143   0.11325991785891591
+252.90463   0.28197635058897863
+254.90257   0.10021663582614974     "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O"
+266.99918   0.15253644446450332     "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11Cl3NO4P
+INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Chlorpyrifos oxon
+RETENTION_TIME: None
+RETENTION_INDEX: 1968.1
+PRECURSOR_MZ: 307.92197
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 306.914694
+NUM PEAKS: 19
+97.97922    0.13879261662477438     "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN"
+98.98415    0.24827355840742915     "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P"
+106.94496   0.15296032598465303     "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2"
+108.94201   0.11051071667164945
+109.0049    0.43091834512591676     "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True"
+168.92459   0.2433996596944632      "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P"
+170.9216    0.24906342158393405
+196.91951   0.5189364160142913      "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"
+198.91653   0.4678573669505007
+200.91356   0.15024009625996096
+241.91696   1.0         "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P"
+243.91408   0.6419760605020429      "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO"
+245.9111    0.10030524151727549
+269.94836   0.7031406288639627      "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   0.4550128629587389      "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P"
+277.89368   0.13607976879892814     "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   0.13491527425599686     "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P"
+297.97955   0.3228122820032997      "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"
+299.97653   0.20004023134870982
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H19ClF3NO3
+INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: lambda-Cyhalothrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2585.3
+PRECURSOR_MZ: 449.1003
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 448.093024
+NUM PEAKS: 8
+141.05103   0.4631929584399054      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+152.062     0.12213888588685952     "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN"
+161.05722   0.14425399570109393     "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"
+180.08073   0.15807774055261356     "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    1.0         "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   0.1305368829328626
+197.03386   0.2771608007012741      "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"
+209.08357   0.1316406690923064
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H14ClF7O2
+INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Tefluthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 1811.8
+PRECURSOR_MZ: 383.08758
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 382.080304
+NUM PEAKS: 5
+127.03537   0.168334265377461       "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2"
+141.051     0.2939479080255476      "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2"
+161.05719   0.1010266564620506      "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"
+177.03206   1.0         "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"
+197.03381   0.1809211974993059      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H12Cl2F4O2
+INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Transfluthrin
+RETENTION_TIME: None
+RETENTION_INDEX: 1902.5
+PRECURSOR_MZ: 338.04614
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.038864
+NUM PEAKS: 6
+91.05428    0.47580434751839906     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03094   0.44154265093458106     "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   0.14968665704040918     "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2"
+143.01034   0.17482552964667433     "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"
+163.01645   1.0         "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"
+165.00458   0.14328053134377622
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Permethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2686.3
+PRECURSOR_MZ: 375.05478
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.047504
+NUM PEAKS: 9
+91.05429    0.15175561626672698     "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True"
+127.03095   0.19163763551255503     "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"
+153.06985   0.14876642246854715     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08548   0.12241669131849583     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00758   0.10724868185219344     "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   0.14995319052673708     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05693   0.15806323629213287
+183.08038   1.0         "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   0.1565472358048967
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C21H20Cl2O3
+INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Permethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2701.9
+PRECURSOR_MZ: 375.05478
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 374.047504
+NUM PEAKS: 10
+91.05429    0.19547604416885464     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03095   0.24765841759305812     "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"
+129.02797   0.11401085600432005
+153.06985   0.16680399605236207     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08548   0.12323892519970951     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+163.00758   0.14838509952889037     "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   0.16623745414595087     "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9"
+168.05696   0.18142608420386197
+183.0804    1.0         "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   0.15932582909707094
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Allethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2071.8
+PRECURSOR_MZ: 285.00964
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 284.002364
+NUM PEAKS: 11
+77.03857    0.168145974255276       "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05422    0.6805053505601087      "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    1.0         "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05424    0.26549395750569654     "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"
+93.0699     0.25041456402180784     "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"
+95.08552    0.24526681221144556     "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"
+105.06988   0.15652625174474785     "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"
+108.05694   0.11944812283024946     "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"
+121.06475   0.10535294608878232     "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   0.963381172231965       "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"
+136.08823   0.19858511387089461     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H26O3
+INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Allethrin
+RETENTION_TIME: None
+RETENTION_INDEX: 2075.1
+PRECURSOR_MZ: 301.05789
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 300.050614
+NUM PEAKS: 13
+77.03854    0.18083572381843563     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.05421    0.7096404301339183      "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    0.9422371872555185      "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+91.05421    0.4500184080136219      "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    0.2500076700056758      "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"
+95.0855     0.24281703968460935     "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"
+105.06985   0.1285608001349921      "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   0.13308610348371658     "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   0.12214867539001979     "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"
+121.06473   0.1156138305542346      "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   1.0         "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   0.10184233536332817
+136.08816   0.2136441730966881      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cypermethrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2809.3
+PRECURSOR_MZ: 415.03662
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.02934400000004
+NUM PEAKS: 10
+77.03856    0.12844251489996283     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05423    0.2176794230367931      "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+93.06992    0.12353608819352901     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07774    0.18497330476340743     "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10"
+127.03088   0.26016531197035786     "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"
+163.00751   0.1320587142515409      "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"
+181.06467   1.0         "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   0.11046331122726834
+209.08348   0.17916600925299145     "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"
+285.00958   0.1042717468202385      "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cypermethrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2817.3
+PRECURSOR_MZ: 402.05316
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 401.045884
+NUM PEAKS: 13
+77.03857    0.10345761313158014     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05425    0.6526462377584507      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03088   0.8703475665185968      "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"
+129.02791   0.28804631641383044
+152.06195   0.22009967312887233
+153.06969   0.12444312635793356     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+163.00752   0.4781473434467819      "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"
+165.00453   0.2950414874892816
+180.08063   0.16545352563069365     "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   1.0         "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   0.1477689594924794
+209.08368   0.20075818628430697
+227.02203   0.12793748831451837     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cypermethrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2831.8
+PRECURSOR_MZ: 415.03766
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.030384
+NUM PEAKS: 11
+77.03857    0.1779667495868692      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05426    0.24018042495133585     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03088   0.6830566386149386      "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"
+129.02792   0.23427015519603864
+153.06978   0.17265632810524398     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+163.00751   0.39861093958586946     "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"
+165.00459   0.2778120828261087
+180.08069   0.1329369630034756      "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   1.0         "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"
+207.03229   0.24093317572613987     "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O"
+209.08345   0.15510782566762524     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H19Cl2NO3
+INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cypermethrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2841.7
+PRECURSOR_MZ: 415.03699
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 414.029714
+NUM PEAKS: 32
+77.03857    0.1638127395021036      "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+79.05423    0.11922180239569097     "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True"
+91.05426    0.755821743441327       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+95.08554    0.12224991290832596     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+105.06989   0.12653750301471178     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+107.04913   0.3217836374842565      "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True"
+109.10128   0.15277219497816008     "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13"
+115.05424   0.20360693517699707     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.04948   0.16113299568561246     "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"
+127.03089   1.0         "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     0.11873944850872256     "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02788   0.3515287938473082
+133.06482   0.10603746281855454     "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O"
+141.06982   0.32775946619503177     "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9"
+152.06195   0.23750569445561004
+153.06984   0.19398665487579386     "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9"
+155.08553   0.10367928826004234     "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11"
+157.04588   0.40600798563657314
+163.00749   0.5632821502264383      "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"
+165.00453   0.31369081115845326
+168.0571    0.13203097783851864     "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   0.2486266312940483
+169.06461   0.2514135648631991      "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"
+180.08069   0.17898008950344346     "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   0.9590267170458504      "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   0.15290618216898463
+197.05962   0.15931076989039847     "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    0.16102580593295282     "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO"
+206.05988   0.1633571830533001      "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO"
+209.08369   0.5056140632955489      "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"
+225.04286   0.3618994024171289      "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2"
+225.07803   0.1171851970951577      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyfluthrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2764.2
+PRECURSOR_MZ: 401.0545
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 400.047224
+NUM PEAKS: 10
+91.05431    0.547629697062182       "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03095   0.5992138455790653      "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   0.20487899852135613
+163.00761   0.36812443761543684     "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"
+165.00465   0.1845884265861218
+199.05534   0.4482869305774078      "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"
+206.06009   1.0         "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   0.17336967675056172     "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"
+227.0222    0.19764364156830966     "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO"
+227.0398    0.12344834481343303     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyfluthrin_isomer1
+RETENTION_TIME: None
+RETENTION_INDEX: 2779.2
+PRECURSOR_MZ: 401.05386
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 400.046584
+NUM PEAKS: 14
+91.05428    0.6327636337242813      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+127.03091   0.8218831254776553      "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   0.1034852295093866      "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8"
+129.02795   0.2641225871734332
+163.00754   0.44051883509736695     "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"
+165.00456   0.27428410405734854
+170.05249   0.10751141035876986     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+199.05527   0.6655366604473629      "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   1.0         "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   0.12467071134887732     "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   0.1544977520846053
+226.04178   0.167887044919882       "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.02212   0.15232028418090915     "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"
+227.03966   0.13108356780250793     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: cis-Cyfluthrin_isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2787.2
+PRECURSOR_MZ: 431.08688
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 430.079604
+NUM PEAKS: 7
+77.03859    0.13598754087228657     "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05429    0.33235904135574207     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+163.00755   0.39504587291394494     "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"
+206.06004   1.0         "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   0.24363942339629327     "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"
+226.04187   0.14731737561170036     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+227.03975   0.13536753688654665     "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C22H18Cl2FNO3
+INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: trans-Cyfluthrin_Isomer2
+RETENTION_TIME: None
+RETENTION_INDEX: 2793.6
+PRECURSOR_MZ: 429.08887
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 428.081594
+NUM PEAKS: 10
+127.03092   0.48260238542693934     "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"
+129.02791   0.2632063710622779
+163.00755   0.2655880765867183      "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"
+165.00456   0.196993096775394
+170.05254   0.10753958655080662     "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N"
+199.05522   0.3751930483970005      "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"
+206.06003   1.0         "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    0.21181363154271254     "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   0.10978173901717433
+226.04182   0.16675660085964683     "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H2Cl6O2
+INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2796.5
+PRECURSOR_MZ: 389.813293457031
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 388.80601745703103
+NUM PEAKS: 13
+261.88931   0.184873825589
+263.88635   0.2360031742993412
+265.88342   0.11072761640426855
+324.8526    0.25167248887400107     "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O"
+326.84967   0.4096204000574245
+328.84668   0.25662076693624286     "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2"
+354.84448   0.1258583768004977
+387.81625   0.528504091496387       "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"
+389.81326   1.0
+390.81659   0.12695881386482907
+391.81024   0.8043642628128439
+392.81351   0.10536101673286437
+393.80704   0.33757158124770703
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12HCl7O2
+INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2956.7
+PRECURSOR_MZ: 425.771240234375
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 424.763964234375
+NUM PEAKS: 16
+211.88673   0.11870125249586526
+212.88522   0.10467431002328353
+295.85001   0.16161239215508005
+297.84705   0.26129508763621007
+299.84409   0.17514624976024154
+358.81348   0.2143645873220598      "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O"
+360.81058   0.40865046197135146
+362.80759   0.32697649682915814     "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2"
+364.80456   0.1462915077844092
+421.77728   0.44904631217281815     "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"
+423.77426   1.0
+424.77759   0.13174457647233725
+425.77124   0.9570348204658515
+426.77435   0.12390183668314844
+427.76782   0.5087323103484505
+429.7648    0.16278225107853617
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H12O
+INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N
+SMILES: COC1=CC=C(C=C1)CC=C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Estragole
+RETENTION_TIME: None
+RETENTION_INDEX: 1202.2
+PRECURSOR_MZ: 148.08815
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 147.08087400000002
+NUM PEAKS: 12
+77.0386     0.2448678043679571      "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    0.13735712824658236     "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False"
+91.05427    0.5273310814726836      "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"
+103.05427   0.19756825159830083     "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"
+105.06993   0.28634415391833234     "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"
+115.05426   0.49127674269906446     "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+116.06207   0.16214757793454446     "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   0.5735036306364669      "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"
+121.06479   0.37853347038546437     "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"
+133.06482   0.15498913507873804     "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   1.0         "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O"
+148.08815   0.8900286027438449      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O2
+INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl benzoate
+RETENTION_TIME: None
+RETENTION_INDEX: 1776.6
+PRECURSOR_MZ: 212.08305
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 211.075774
+NUM PEAKS: 5
+77.03856    0.30732997361585906     "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05422    0.5078508892216427      "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+105.03348   1.0         "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"
+167.08539   0.21308147171458564     "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"
+194.07245   0.418241401060209       "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H14O2
+INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl cinnamate
+RETENTION_TIME: None
+RETENTION_INDEX: 2110.2
+PRECURSOR_MZ: 238.0988
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 237.09152400000002
+NUM PEAKS: 11
+77.03857    0.25530284412480553     "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True"
+91.05424    0.8788962682936076      "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+103.05421   0.5969465451521284      "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   0.13535259199795555     "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False"
+115.05421   0.3495743177168721      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+131.04913   0.7932030671435805      "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"
+178.07758   0.22638491935402022     "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10"
+191.0854    0.14728061355363228     "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11"
+192.09318   1.0
+193.09659   0.14063125529755255
+193.10103   0.5960646715411162      "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H12O3
+INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzyl salicylate
+RETENTION_TIME: None
+RETENTION_INDEX: 1882.4
+PRECURSOR_MZ: 228.07799
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 227.070714
+NUM PEAKS: 1
+91.05424    1.0         "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16O
+INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N
+SMILES: CC1(C2CCC1(C(=O)C2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Camphor
+RETENTION_TIME: None
+RETENTION_INDEX: 1156.5
+PRECURSOR_MZ: 152.11949
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 151.11221400000002
+NUM PEAKS: 6
+79.04166    0.17295512443673125
+81.06988    0.5005549937250594      "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+93.06992    0.28918492676187163     "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    1.0         "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True"
+108.09333   0.4561044864433972      "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   0.22366733227110377     "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H18O
+INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N
+SMILES: CC1(C2CCC(O1)(CC2)C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Eucalyptol
+RETENTION_TIME: None
+RETENTION_INDEX: 1037.8
+PRECURSOR_MZ: 154.13515
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 153.12787400000002
+NUM PEAKS: 18
+77.03862    0.11760568715361831     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.04168    0.3959208513702351
+81.0699     0.5621251740091613      "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True"
+83.08554    0.10888754985718681     "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09339    0.2554923599808266      "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12"
+91.05428    0.16958389177536887     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06993    1.0         "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+94.07328    0.12440949612156142
+95.08556    0.1812670289520717      "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True"
+96.09336    0.14810610956475198     "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False"
+107.08556   0.10533055824225436     "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11"
+108.09336   0.31074923958294093     "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12"
+111.08046   0.40283157593591057     "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   0.10458978088533957     "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13"
+125.09611   0.32708022954855853     "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True"
+136.1247    0.10420559890448972
+139.11172   0.8219426795163298      "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   0.12456164254845895     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H6O2
+INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Coumarin
+RETENTION_TIME: None
+RETENTION_INDEX: 1446.8
+PRECURSOR_MZ: 146.03621
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 145.02893400000002
+NUM PEAKS: 4
+89.0386     0.4870012773407293      "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    0.3448134504394033      "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False"
+118.04131   1.0         "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   0.585238617405628       "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H16
+INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N
+SMILES: CC1=CCC(CC1)C(=C)C
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Limonene
+RETENTION_TIME: None
+RETENTION_INDEX: 1032.9
+PRECURSOR_MZ: 136.1247
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 135.117424
+NUM PEAKS: 11
+77.03864    0.32255587786324036     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+79.0417     0.7359610110090299
+80.04501    0.14367685985362702
+91.0543     0.7038486937777477      "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    0.3941772703044063      "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    1.0         "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    0.5305811253970546      "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    0.1434212179350485      "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True"
+105.06997   0.120635293635408       "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True"
+107.08558   0.2317084217741205      "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True"
+121.10121   0.24485442413059452     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Isomethyl-alpha-ionone
+RETENTION_TIME: None
+RETENTION_INDEX: 1479.9
+PRECURSOR_MZ: 206.1664
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 205.15912400000002
+NUM PEAKS: 7
+79.05421    0.14229954294402963     "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True"
+91.05421    0.319914518209734       "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"
+105.06989   0.14183770259524306     "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"
+107.08549   0.5066771645246941      "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True"
+123.08036   0.15018819003067244     "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"
+135.08035   1.0         "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"
+150.10378   0.1850430251355921
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: delta-Iraldeine
+RETENTION_TIME: None
+RETENTION_INDEX: 1500.3
+PRECURSOR_MZ: 205.15871
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 204.15143400000002
+NUM PEAKS: 3
+176.11955   0.11381433734092396     "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   1.0         "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   0.13017957564307234
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H10O2
+INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
+SMILES: C=CCC1=CC2=C(C=C1)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Safrole
+RETENTION_TIME: None
+RETENTION_INDEX: 1296.0
+PRECURSOR_MZ: 162.06741
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 161.060134
+NUM PEAKS: 11
+77.0386     0.3248874952431303      "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    0.28926145004428394     "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False"
+103.05426   0.5039545514268339      "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   0.49785614516618326     "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   0.1084593602283411      "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"
+131.04918   0.7429122286952542      "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   0.40188961593438544     "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"
+135.04404   0.34041972120841657     "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   0.3536892238065684      "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2"
+162.06741   1.0         "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   0.10880404704966243
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H22O
+INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Cashmeran
+RETENTION_TIME: None
+RETENTION_INDEX: 1493.7
+PRECURSOR_MZ: 206.16634
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 205.159064
+NUM PEAKS: 18
+77.03856    0.1141222566136305      "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"
+79.05422    0.15491278409023013     "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"
+91.05421    0.48464569043732547     "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    0.12381189997513202     "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    0.15769115481127444     "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"
+105.06986   0.22726797025855275     "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   0.4077774757505771      "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"
+119.08548   0.19963438915529758     "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"
+121.10109   0.38936963764576604     "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"
+133.1011    0.14983245876123258     "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   0.2753259975524476      "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"
+149.09595   0.18021145454021725     "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"
+163.11159   0.6988833812600606      "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   0.14881578992055705
+173.13232   0.21249127199391496     "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17"
+191.14282   1.0         "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   0.14205363709582775
+206.16634   0.5569541469459746      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Celestolide
+RETENTION_TIME: None
+RETENTION_INDEX: 1696.1
+PRECURSOR_MZ: 244.181
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 243.17372400000002
+NUM PEAKS: 6
+128.06143   0.12371599499868        "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"
+131.08493   0.12904198125290134     "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"
+173.09522   0.45909119459511977
+229.15759   1.0         "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   0.17592855895050794
+244.181     0.4523661317596579      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H24O
+INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Phantolide
+RETENTION_TIME: None
+RETENTION_INDEX: 1737.4
+PRECURSOR_MZ: 244.18102
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 243.173744
+NUM PEAKS: 5
+145.10046   0.11810808235029101     "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13"
+187.14716   0.18011601567990204
+229.15759   1.0         "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   0.1742571347982541
+244.18102   0.1301659539730184      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H28N2O3
+INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Iprovalicarb isomer 2
+RETENTION_TIME: None
+RETENTION_INDEX: 2205.1
+PRECURSOR_MZ: 320.98029
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 319.97301400000003
+NUM PEAKS: 9
+72.08071    0.22587526919209258     "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True"
+91.0542     0.22427271509295071     "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"
+98.05999    0.43331789292910683     "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"
+116.07054   0.9714509082687742      "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   0.2333563734106343      "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+119.08544   0.5147344085538571      "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   0.1344525152380423      "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"
+134.09628   1.0         "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   0.10297833598370346
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H13NO2
+INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Propham
+RETENTION_TIME: None
+RETENTION_INDEX: 1428.8
+PRECURSOR_MZ: 179.09396
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 178.08668400000002
+NUM PEAKS: 4
+93.05727    1.0         "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False"
+120.08067   0.28110377876761655     "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N"
+137.04703   0.6101439390017424
+179.09396   0.2754030792456191      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO3
+INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Propoxur
+RETENTION_TIME: None
+RETENTION_INDEX: 1588.6
+PRECURSOR_MZ: 166.07762
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 165.070344
+NUM PEAKS: 2
+110.03617   1.0         "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False"
+152.08307   0.11632995188805319     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H18ClN3O4
+INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pyraclostrobin
+RETENTION_TIME: None
+RETENTION_INDEX: 2964.2
+PRECURSOR_MZ: 387.39896
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 386.391684
+NUM PEAKS: 2
+132.0443    1.0         "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"
+164.0705    0.23821040320087175     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H16ClNOS
+INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Thiobencarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1957.0
+PRECURSOR_MZ: 257.06329
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 256.056014
+NUM PEAKS: 6
+72.04432    0.5929045335426067      "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+89.03851    0.1614245767415413      "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"
+100.0756    1.0         "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True"
+125.01517   0.4235410543437568      "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"
+127.01216   0.13341118022531712
+257.06329   0.1340559132429174      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H15NO2
+INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Isoprocarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1511.8
+PRECURSOR_MZ: 162.06744
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 161.06016400000001
+NUM PEAKS: 4
+91.05419    0.1643406181642489      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+93.06985    0.11887193147785352     "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9"
+121.06469   1.0         "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   0.2587468224712209      "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H10Cl2N2O2
+INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Linuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1954.1
+PRECURSOR_MZ: 248.0112
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 247.003924
+NUM PEAKS: 34
+69.06981    0.429597513009656       "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9"
+70.07766    0.16370099857900122     "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10"
+71.08546    0.30060809879232425     "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11"
+72.98389    0.10070869802286485     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+83.08545    0.3575045155336436      "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11"
+84.09332    0.17147977172565787
+85.1011     0.5662371800068036
+89.03851    0.14934378401372916     "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5"
+90.03379    0.16042909867384994     "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N"
+96.98391    0.17962054967918406     "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl"
+97.10112    0.1751497037103241
+98.98093    0.11704810541579976
+99.04396    0.11865270471285225     "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2"
+108.98388   0.18314879748585064     "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"
+111.11673   0.196697130497017
+123.99477   0.5673512541301458      "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   0.7076934162237737      "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"
+125.99178   0.24530969944247796
+127.01214   0.23040584029802869
+132.9605    0.6002860704014478      "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2"
+133.01334   0.26527054056844107
+134.9575    0.37286945448473724
+158.96364   0.17669090886416403     "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   1.0         "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    0.3223259622919165      "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   0.6175594155544978
+162.97624   0.13768168657519897
+163.96542   0.12257032419695556
+172.96663   0.1261259388741893      "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2"
+186.95848   0.4502044201306543
+187.96631   0.10867696076699292     "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   0.2970642622619169
+248.0112    0.7190828842048815      "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"
+250.00818   0.4528794451245747
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11BrN2O2
+INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Metobromuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1843.9
+PRECURSOR_MZ: 257.99976
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 256.992484
+NUM PEAKS: 17
+90.03382    0.3274161193908541      "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    0.8064018946724378      "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+116.93333   0.10693448908151358     "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br"
+118.9313    0.11244330789518343
+142.949     0.24868779860601298     "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br"
+144.94694   0.25042905947078464
+168.95209   0.19387580398087417
+169.95987   1.0         "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      0.3551972732852014
+171.95775   0.9920195502862215
+172.96568   0.15721563074658418
+196.94698   0.38548335934092853
+197.95477   0.11785504506582549     "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"
+198.94492   0.39930996776362654
+199.95273   0.1183248374352836
+257.99976   0.8012772632910602      "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"
+259.99765   0.785952286253879
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C9H11ClN2O2
+INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Monolinuron
+RETENTION_TIME: None
+RETENTION_INDEX: 1705.3
+PRECURSOR_MZ: 214.05022
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 213.042944
+NUM PEAKS: 13
+72.98392    0.10535490417145596     "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl"
+75.02291    0.14299648086462505     "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True"
+90.03381    0.3275971793171094      "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True"
+98.99955    0.5958452378480302      "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl"
+100.99663   0.19381221750316877
+125.00259   0.22193191289417227     "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   1.0         "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   0.21839547296601264     "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   0.32852521232686793
+152.99745   0.286286324801985
+154.00523   0.10043379461164714     "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"
+214.05022   0.6355426972546021      "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"
+216.04733   0.2031319409071902
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C11H18N4O2
+INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Pirimicarb
+RETENTION_TIME: None
+RETENTION_INDEX: 1829.6
+PRECURSOR_MZ: 238.1422
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 237.134924
+NUM PEAKS: 3
+72.04431    0.11150547642532231     "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True"
+166.09738   1.0         "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    0.1533218087132717      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H23NO3
+INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benalaxyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2388.6
+PRECURSOR_MZ: 325.16748
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 324.160204
+NUM PEAKS: 9
+91.05426    0.22138271111950902     "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"
+148.11203   1.0         "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   0.1093025842571651
+176.10707   0.25571026608033676     "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"
+204.10211   0.12276655701565245     "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   0.21344870912053093     "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   0.11449717796185789     "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   0.1012714124651347      "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   0.10359642405908875     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H18ClNO5
+INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Benzoximate
+RETENTION_TIME: None
+RETENTION_INDEX: 1925.6
+PRECURSOR_MZ: 344.98682
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 343.97954400000003
+NUM PEAKS: 6
+140.97365   0.10227554773894681     "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2"
+183.99214   0.3394309021913436      "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O"
+185.98914   0.1020113493797883
+199.01553   1.0         "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   0.10184204428449267
+201.01256   0.3140141716969388      "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H12Cl2N2O
+INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Boscalid
+RETENTION_TIME: None
+RETENTION_INDEX: 2830.2
+PRECURSOR_MZ: 342.03207
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 341.024794
+NUM PEAKS: 10
+111.99476   0.3160822892636347      "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True"
+113.99184   0.12400786728746356
+139.98964   1.0         "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"
+141.98671   0.3051085037835564
+166.06508   0.11609455578038365     "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   0.14631701355122276
+204.03365   0.1062940767850939      "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N"
+307.06305   0.13979341011406635     "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"
+342.03207   0.4581508119249985      "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"
+344.02899   0.2984238654054973
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C20H18ClF3N2O6
+INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Butafenacil
+RETENTION_TIME: None
+RETENTION_INDEX: 2741.7
+PRECURSOR_MZ: 474.08041
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 473.073134
+NUM PEAKS: 5
+179.98451   0.37049869248193085     "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   0.11965460952179899     "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2"
+331.00891   1.0         "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    0.13923764545821748
+333.00571   0.32110895205296974
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C15H17ClN4
+INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Myclobutanil
+RETENTION_TIME: None
+RETENTION_INDEX: 2197.7
+PRECURSOR_MZ: 288.11359
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 287.106314
+NUM PEAKS: 16
+82.03995    0.1146431042219639      "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"
+125.0152    0.2626570540410046      "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl"
+127.01221   0.10794490477356834
+128.04938   0.16740667542899787     "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N"
+137.0152    0.161972384205126       "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl"
+150.01045   0.5049080294895553      "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"
+152.03859   0.470306270279257
+154.03566   0.10749242930383439
+163.01825   0.1302588500595169
+164.026     0.14877878559820573     "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"
+179.02441   1.0
+179.06207   0.30353192723485456     "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    0.1128520078818985
+181.02135   0.3269512460383307
+206.07307   0.10884834262370184     "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"
+245.05876   0.20821515796837928     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H18N2O4
+INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Oxadixyl
+RETENTION_TIME: None
+RETENTION_INDEX: 2295.7
+PRECURSOR_MZ: 278.12595
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 277.118674
+NUM PEAKS: 12
+77.03852    0.13491172110709232     "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5"
+91.05418    0.43739512183683593     "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"
+103.05415   0.13115067055422935     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+105.06986   0.3145969532611619      "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"
+117.06985   0.11243884402649401     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+118.0651    0.23552649889106986     "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   0.3526092775444884
+131.07288   0.12458339540776286     "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N"
+132.08066   1.0         "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N"
+133.08403   0.1736467175870348
+163.09906   0.29109583512344017     "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"
+233.09195   0.19269210401593476     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C18H16F3NO4
+INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Picoxystrobin
+RETENTION_TIME: None
+RETENTION_INDEX: 2105.4
+PRECURSOR_MZ: 367.1023
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 366.095024
+NUM PEAKS: 14
+103.05417   0.22464633654973182     "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7"
+115.05418   0.2668501365558012      "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7"
+117.06979   0.19116384963468105     "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9"
+129.03339   0.11717838827798473     "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O"
+131.04907   0.16890527657544951     "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"
+145.06473   1.0         "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   0.13516674440333543
+146.07242   0.2534622947443969      "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"
+172.0518    0.1254837592791993
+173.05965   0.23370146495144556     "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"
+189.05454   0.15358406271761718     "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   0.17790941376202443     "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"
+303.05005   0.411856858432362       "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"
+335.07614   0.4918770105411724
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C19H30O5
+INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N
+SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
+AUTHORS: Price et al., RECETOX, Masaryk University (CZ)
+INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Piperonyl butoxide
+RETENTION_TIME: None
+RETENTION_INDEX: 2431.9
+PRECURSOR_MZ: 338.20828
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 337.201004
+NUM PEAKS: 8
+118.07756   0.10336478021372518
+119.08542   0.12974179826433763     "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"
+131.04904   0.1165863594791515      "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"
+147.08028   0.11549313272147553     "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"
+149.05957   0.21192795901079908     "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   0.1329130154446775      "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"
+176.08305   1.0         "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   0.28225707695843666     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C10H19N5O
+INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Terbumeton
+RETENTION_TIME: None
+RETENTION_INDEX: 1721.0
+PRECURSOR_MZ: 225.15813
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 224.150854
+NUM PEAKS: 9
+111.05381   0.1320447030548559      "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O"
+126.06599   0.15943206250305633     "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True"
+141.06429   0.16287312391443048
+154.07208   0.5409097402780192      "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"
+168.08786   0.19238015106006923     "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   0.9703220582537293
+170.09889   0.11011684736634435
+210.13466   1.0         "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   0.11438598953741325
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C23H22O6
+INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Rotenone
+RETENTION_TIME: None
+RETENTION_INDEX: 3213.7
+PRECURSOR_MZ: 394.1413
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 393.134024
+NUM PEAKS: 6
+95.08548    0.17374795332297266     "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11"
+177.05456   0.20310229603941682     "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"
+191.07013   0.5967481081795467      "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"
+192.07793   1.0
+193.08139   0.10202417831586139
+394.1413    0.18223996385450283     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C14H14Cl2N2O
+INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Enilconazole
+RETENTION_TIME: None
+RETENTION_INDEX: 2158.3
+PRECURSOR_MZ: 296.04837
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 295.041094
+NUM PEAKS: 9
+158.97618   0.20912055348292075     "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"
+160.97324   0.127487536395986
+171.98398   0.10908833040057844
+172.95552   1.0         "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   0.14452908038919451
+174.95252   0.6364357500451733
+176.94954   0.1058126554053133
+215.00235   0.44429322250835956     "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"
+216.9995    0.294384250540701
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C8H6N2OS2
+INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Acibenzolar-S-methyl
+RETENTION_TIME: None
+RETENTION_INDEX: 1900.6
+PRECURSOR_MZ: 189.06958
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 188.062304
+NUM PEAKS: 10
+106.9949    0.32495555626069583     "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   0.11435555241654409
+134.98975   0.3732292876138588      "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    0.21920993697297164
+138.9669    0.20580547659690668     "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2"
+152.98254   0.3157339139594683      "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2"
+166.96188   0.2043447842424354      "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   1.0         "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   0.5385390995154208
+182.97327   0.1311729769327013
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H24N4O3S
+INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Bupirimate
+RETENTION_TIME: None
+RETENTION_INDEX: 2206.2
+PRECURSOR_MZ: 316.15631
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 315.14903400000003
+NUM PEAKS: 16
+96.04433    0.15366304012116075     "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO"
+108.01128   0.10772456244940092     "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     0.14274641304448205     "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True"
+138.10248   0.20519399265114055     "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"
+150.10251   0.22129058059273138     "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"
+164.08185   0.1503083914699053      "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   0.13892422630218568     "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   0.42540797354328513     "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"
+192.14941   0.12055548942972974     "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   0.7284656972848622      "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4"
+194.148     0.1070868985699378
+208.14435   1.0         "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   0.15107895970850824
+230.05931   0.11174337376471542     "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   0.694472245793799       "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"
+316.15631   0.22571482587758948     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C16H23N3OS
+INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Buprofezin
+RETENTION_TIME: None
+RETENTION_INDEX: 2197.8
+PRECURSOR_MZ: 305.15527
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 304.147994
+NUM PEAKS: 22
+77.03848    0.27626739122114724     "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+83.06027    0.47863662092123366     "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    0.18401959036586274     "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True"
+91.05416    0.10705221948944793     "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+100.02142   0.33851121881061874     "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True"
+104.04937   0.5338234198085178      "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    0.9634476667009103      "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   0.6809277197986475      "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   0.10091941572345667     "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False"
+115.03233   0.313505427612032       "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    0.15747427197080027     "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"
+119.03644   0.3339994722455549
+131.07619   0.22633643237995096
+140.1306    0.11622578020034526
+157.07927   0.16554881426467893     "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"
+171.09488   0.44964013995564445     "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   0.49321296704757644     "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"
+175.08643   1.0         "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   0.11057296608069808
+190.10986   0.15803959366936385     "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"
+248.09746   0.14830866786317864
+249.10548   0.2649070487447703      "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C12H13NO2S
+INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Carboxin
+RETENTION_TIME: None
+RETENTION_INDEX: 2221.0
+PRECURSOR_MZ: 235.06619
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 234.05891400000002
+NUM PEAKS: 4
+86.98994    0.23275434394540162     "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True"
+143.01614   1.0         "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True"
+218.03969   0.14487252430858777
+235.06619   0.43433546004682727     "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C13H18O5S
+INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Ethofumesate
+RETENTION_TIME: None
+RETENTION_INDEX: 1954.4
+PRECURSOR_MZ: 286.08679
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 285.079514
+NUM PEAKS: 13
+79.05419    0.1392834489952906      "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True"
+91.0542     0.1456948233889637      "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7"
+105.06984   0.29471655075385655     "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9"
+115.05416   0.14265948876449097     "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"
+133.0647    0.3868381358475808      "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"
+137.05962   0.565607729176301       "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2"
+161.0596    1.0         "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   0.1395183569693118
+163.07518   0.1571750863529426      "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   0.3858738890199595      "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"
+207.1015    0.9146502804597079      "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    0.1224932435932507
+286.08679   0.294378369815484       "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"
+
+SCANNUMBER: -1
+IONMODE: positive
+SPECTRUMTYPE: Centroid
+FORMULA: C17H17N3OS
+INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
+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
+IONIZATION: EI+
+LICENSE: CC BY-NC
+COMPOUND_NAME: Fenamidone
+RETENTION_TIME: None
+RETENTION_INDEX: 2516.1
+PRECURSOR_MZ: 311.10815
+ADDUCT: [M]+
+COLLISION_ENERGY: 70eV
+INSTRUMENT_TYPE: GC-EI-Orbitrap
+CHARGE: 1
+PARENT_MASS: 310.10087400000003
+NUM PEAKS: 10
+77.03851    0.1341728006141734      "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True"
+91.04161    0.14196713486951465     "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False"
+103.05415   0.13231626786608644     "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"
+206.07457   0.2477103476704148      "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"
+210.11507   0.1254196447843151
+237.10208   0.5638187350251782      "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   0.737876380592742
+239.11317   0.12354824276317873
+268.09      1.0         "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   0.15574634382295574
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inp_filtered_spectra.msp	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,1008 @@
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C019
+RETENTION_TIME: 688.11
+RETENTION_INDEX: 4135.446429
+CHARGE: -1
+NUM PEAKS: 21
+164.985419247789        0.2949419846671587
+179.033979756352        0.1975962017168221
+194.04893073403         0.1080780080055076
+248.988380501455        0.4192550107623055
+251.037178293           0.1975188727945594
+283.099929585291        0.24858700581303622
+313.053040045895        0.15255184988804857
+329.031653006854        0.12152318335456756
+341.157248840923        0.33065016037294653
+385.022947628725        0.11792404215662944
+401.053681557414        0.5558197970588639
+403.051400482668        0.10684249115159443
+415.106669687654        1.0
+416.107049345269        0.3343846089983622
+417.104122333661        0.16072829222839785
+489.124198650628        0.7880577919119076
+535.10922525834         0.17951802003040962
+550.163296442538        0.22193082425956692
+551.161445828019        0.11285226875001307
+564.146181690587        0.10968283775320925
+623.183150220198        0.24882510323783946
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C008
+RETENTION_TIME: 383.25
+RETENTION_INDEX: 2436.111111
+CHARGE: -1
+NUM PEAKS: 10
+167.06348032557         0.2012680241749571
+169.042872715042        0.22527813564183466
+185.073952424469        0.1146092209329471
+224.061333736415        0.637856954108077
+241.084284214072        0.5378362429201462
+243.086918863664        0.8440889152136807
+245.102418520421        1.0
+257.113614660022        0.7014464407039914
+258.111154671539        0.45403443749116
+315.119168534318        0.2802677742648726
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C001
+RETENTION_TIME: 268.99
+RETENTION_INDEX: 1800.989583
+CHARGE: -1
+NUM PEAKS: 7
+147.065597668017        0.20713460605355152
+149.044686744287        0.15021454193335101
+183.047097257536        0.2756365347787095
+257.066031671279        0.16716705800250425
+273.097313808265        1.0
+274.099806030141        0.1382750943677773
+347.116266654718        0.10796331331103011
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C010
+RETENTION_TIME: 271.76
+RETENTION_INDEX: 1815.416667
+CHARGE: -1
+NUM PEAKS: 12
+76.0323849976885        0.5337096603553363
+107.129167494293        0.17750725429827036
+120.05545372843         0.732323548309492
+132.054968772294        0.6582449478277536
+136.084083848357        0.18110012219874336
+138.177598969977        0.10980088538234019
+311.387345297053        0.3149229368865709
+312.394070075839        1.0
+313.396963036504        0.1996701454734163
+329.397982197985        0.17215789049120694
+330.403963356557        0.5441264876224288
+331.407288294656        0.1075489761979763
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C009
+RETENTION_TIME: 224.1
+RETENTION_INDEX: 1606.578947
+CHARGE: -1
+NUM PEAKS: 5
+128.088974937905        0.30238672398872746
+142.104728421893        0.13125344469355718
+230.102912184687        0.13629903834332716
+246.13394892703         1.0
+247.135560589937        0.1027800448922141
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C011
+RETENTION_TIME: 322.28
+RETENTION_INDEX: 2083.777778
+CHARGE: -1
+NUM PEAKS: 8
+191.091545005862        0.3661694612326083
+204.099524919261        0.1379655416395176
+217.107439740029        0.8659676702439103
+221.084188869749        0.13224939836684152
+265.110639707297        0.12404535021125133
+305.141591931944        1.0
+306.142075983677        0.19894438269593562
+318.149353523284        0.5161780338363837
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C013
+RETENTION_TIME: 471.03
+RETENTION_INDEX: 3168.684211
+CHARGE: -1
+NUM PEAKS: 6
+78.0464517452347        0.13019193533313522
+155.087332200892        0.16981875175936348
+207.101729466849        1.0
+313.053036971607        0.12108100658431745
+353.320009154806        0.2895861096886366
+624.30876303981         0.14852029190801175
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C041
+RETENTION_TIME: 122.44
+RETENTION_INDEX: 1079.198718
+CHARGE: -1
+NUM PEAKS: 1
+116.088997408008        1.0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C050
+RETENTION_TIME: 128.53
+RETENTION_INDEX: 1117.761905
+CHARGE: -1
+NUM PEAKS: 1
+102.073359041231        1.0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C069
+RETENTION_TIME: 130.09
+RETENTION_INDEX: 1125.190476
+CHARGE: -1
+NUM PEAKS: 8
+134.021244935394        0.18281979746493143
+147.080421965043        0.3683858038115624
+150.063347848235        0.3819412967180294
+160.024341555837        0.47490746193406086
+162.08910170411         0.27673768751964994
+205.093030465047        0.4012248032560693
+220.081704158572        1.0
+235.106747182104        0.7075533165463641
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C014
+RETENTION_TIME: 149.98
+RETENTION_INDEX: 1221.770833
+CHARGE: -1
+NUM PEAKS: 3
+171.076628128387        0.12948055972335312
+173.056092525207        0.18246134144138665
+189.087411152082        1.0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C029
+RETENTION_TIME: 153.57
+RETENTION_INDEX: 1240.46875
+CHARGE: -1
+NUM PEAKS: 3
+116.052564867506        1.0
+132.029600927707        0.12689829410321965
+132.083789233333        0.3507407248532744
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C006
+RETENTION_TIME: 156.39
+RETENTION_INDEX: 1255.15625
+CHARGE: -1
+NUM PEAKS: 3
+299.071009675447        1.0
+300.071429803414        0.18238770448690378
+301.067910960327        0.1010859779315089
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C037
+RETENTION_TIME: 164.57
+RETENTION_INDEX: 1297.760417
+CHARGE: -1
+NUM PEAKS: 5
+100.05774324508         0.2640634433277411
+248.131422378151        1.0
+249.13338272019         0.13626147358910293
+250.129606017071        0.10544247518600247
+276.123899136767        0.2316578131836258
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C021
+RETENTION_TIME: 174.46
+RETENTION_INDEX: 1347.777778
+CHARGE: -1
+NUM PEAKS: 2
+188.092123859557        0.22427894608758192
+204.123376447631        1.0
+
+IONMODE: negative
+SPECTRUMTYPE: Centroid
+COMPOUND_NAME: C016
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/msp_json_score_out.json	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,1 @@
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0.24586618300447716], [201.06982, 0.1593118347095168], [202.07759, 1.0], [203.08086, 0.1674850452279656]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "229.101584", "peak_comments": {"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": "4", "peaks_json": [[228.09344, 0.16129127823859243], [229.10123, 0.10012953564818355], [230.10886, 1.0], [231.11214, 0.19770625648125417]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "233.04237400000002", "peak_comments": {"189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "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": "4", "peaks_json": [[189.06969, 0.1029349456483978], [232.03409, 0.17475480813114683], [234.04965, 1.0], [235.05304, 0.1647495902683453]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "215.085984", "peak_comments": {"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": "4", "peaks_json": [[213.0699, 0.22244694695658634], [215.0855, 1.0], [216.09326, 0.6974772806686899], [217.09671, 0.12220702861686526]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086004", "peak_comments": {"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": "3", "peaks_json": [[250.07774, 0.16408889585996975], [252.09328, 1.0], [253.0966, 0.21782901689787487]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086014", "peak_comments": {"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": "3", "peaks_json": [[250.07776, 0.2373279132072469], [252.09329, 1.0], [253.09663, 0.22118424891906946]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "275.086044", "peak_comments": {"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": "3", "peaks_json": [[274.07782, 0.1848049460710129], [276.09332, 1.0], [277.09662, 0.23443844640251768]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.101704", "peak_comments": {"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": "3", "peaks_json": [[276.09341, 0.14738610147244272], [278.10898, 1.0], [279.11237, 0.23543160277239075]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "359.613904", "peak_comments": {"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", "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", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "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": "7", "peaks_json": [[75.02293, 0.12994231777661247], [138.99445, 0.4297087286075225], [140.9915, 0.24845306764551653], [163.05411, 0.1322972779711112], [199.03062, 0.14037278924536398], [251.00234, 1.0], [252.99939, 0.6253229727797112]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "181.06509400000002", "peak_comments": {"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", "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": "5", "peaks_json": [[77.03854, 0.5977960128191091], [95.04913, 0.15671766719607563], [105.03347, 1.0], [181.06461, 0.5904672143379225], [182.07237, 0.6576681937374738]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "195.08060400000002", "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", "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", "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", "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", "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", "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": "6", "peaks_json": [[77.03848, 0.13951122747024472], [91.05412, 0.3212464408280555], [105.03339, 0.15718655223648126], [119.04899, 1.0], [181.06439, 0.596836383968807], [196.08788, 0.1726476214143585]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.765304", "peak_comments": {"140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "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": "13", "peaks_json": [[91.05424, 0.12901407531457712], [93.0699, 0.39657558528477704], [107.0855, 0.13358718047226248], [140.93335, 0.3495021204196636], [142.93132, 0.33903574676003734], [220.85945, 0.10965662403082953], [222.85744, 0.1729354647790803], [249.84448, 0.16940514033039683], [251.84236, 0.10406595476734717], [327.77258, 0.32630136214157196], [329.77054, 1.0], [331.76843, 0.9368398256197722], [333.76639, 0.3088559227125945]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.95685400000002", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "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", "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": "17", "peaks_json": [[72.98383, 0.1138224732877912], [81.0698, 0.15770056051847958], [96.98386, 0.368135838150289], [113.13227, 0.10627955859169733], [123.9947, 0.6418374496409178], [125.99171, 0.23429015589420213], [132.96051, 0.1574597127342792], [134.95746, 0.11198327202662463], [147.97133, 0.22133911368015413], [149.96834, 0.158116570327553], [159.97116, 0.23778244876510773], [161.96817, 0.12724426344368542], [169.10082, 0.1908937642319145], [175.9661, 1.0], [177.96314, 0.5540265370467683], [205.96413, 0.5544425468558416], [207.96118, 0.35856761254160097]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "191.08586400000002", "peak_comments": {"165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "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": "6", "peaks_json": [[165.06982, 0.19283412821144894], [189.06987, 0.4226930634367428], [190.07762, 0.24139300375152878], [191.0854, 0.8124474980164376], [192.09314, 1.0], [193.09648, 0.15084141884356528]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "286.943464", "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", "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", "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", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "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": "24", "peaks_json": [[73.04685, 0.15816850513503233], [74.01516, 0.1252852795739825], [75.02615, 0.14224039558767593], [79.0543, 0.12675922403955878], [85.99185, 0.16914225941422595], [87.04412, 0.12811905667554202], [108.98403, 0.1194370483073412], [113.98679, 0.16752567516165842], [114.99461, 0.2743723849372385], [145.96848, 0.44968619246861924], [147.96553, 0.3611449220235831], [155.04933, 0.1308672499049068], [189.01002, 0.12139596804868771], [218.01298, 0.7255135032331685], [219.01636, 0.12110117915557246], [220.01001, 0.299201217192849], [251.97409, 0.16856219094712818], [252.98207, 0.26340813997717766], [253.97113, 0.12531380753138074], [254.97897, 0.18220806390262456], [287.95074, 1.0], [289.94778, 0.9450076074553062], [290.95123, 0.14381894256371244], [291.94488, 0.24106124001521492]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.082524", "peak_comments": {"154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "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": "7", "peaks_json": [[154.06519, 0.12029637550824271], [167.07303, 0.10978550169456537], [168.08078, 0.21080630178661167], [196.07574, 0.12338601742449751], [224.08197, 0.10177629029774606], [225.0898, 1.0], [226.09306, 0.15135353726774808]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "253.15938400000002", "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", "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", "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", "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", "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", "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", "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", "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", "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", "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", "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", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "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", "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", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "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", "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", "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": "47", "peaks_json": [[77.03863, 0.10750379130130198], [79.0543, 0.12754096794608988], [91.05433, 0.26903710897851796], [93.07002, 0.14613526089327436], [95.08562, 0.1446684949827451], [105.06999, 0.4102984082505085], [106.0778, 0.1765154259193657], [108.09341, 0.11665266903631291], [115.05432, 0.5723412131368093], [116.06212, 0.13786405448328842], [117.06991, 0.10415630112286205], [119.08562, 0.138090935506084], [128.06213, 1.0], [129.06993, 0.39532227056159025], [141.06995, 0.4838994081191563], [142.07779, 0.2048178384209081], [143.0856, 0.4794692576214112], [144.08899, 0.10577233086417788], [145.06488, 0.1487065791516242], [148.0883, 0.1420135889791548], [149.09615, 0.2396460656044389], [152.06206, 0.15114853542329232], [153.0699, 0.23051509952912236], [154.07773, 0.16321701368848837], [155.08554, 0.9447285985519418], [156.08894, 0.1968252578283904], [157.06482, 0.42341969406885244], [165.06993, 0.23625877173778922], [167.08554, 0.1359455167115785], [168.09334, 0.17194198214406547], [169.10121, 0.7571218749129295], [170.10907, 0.39231510191734364], [171.08046, 0.3553573774145912], [172.0883, 0.19704815848236498], [181.10112, 0.15646829835252535], [183.11685, 0.5642292214796623], [184.12019, 0.15269888907906207], [196.12472, 0.12664140459254955], [197.09608, 0.16433549732718233], [198.14032, 0.13762125198520894], [211.11182, 0.14884390187594781], [211.14821, 0.559430886865977], [212.11972, 0.17141458327528628], [226.17166, 0.20477604454828785], [239.14314, 0.5064223250926431], [254.16666, 0.7362627521066102], [255.16995, 0.14387640158737108]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.152944", "peak_comments": {"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", "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": "5", "peaks_json": [[286.07428, 0.15667368831992712], [342.13669, 1.0], [343.14023, 0.1996039136905972], [344.13367, 0.3198490480102153], [357.16022, 0.159671581823949]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.192004", "peak_comments": {"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"}, "num_peaks": "2", "peaks_json": [[252.11322, 1.0], [253.11659, 0.1670269056972615]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "302.893754", "peak_comments": {"170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "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": "8", "peaks_json": [[170.99954, 0.19919000508114892], [240.93722, 0.29709477837223897], [242.93437, 0.2828107720357474], [303.90103, 0.7789640433989897], [304.90427, 0.10288131033864363], [305.8981, 1.0], [306.90143, 0.12576441402397107], [307.89508, 0.46875093403473117]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797564", "peak_comments": {"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": "21", "peaks_json": [[125.96446, 0.11282658898725292], [126.96298, 0.1199426027777634], [160.93324, 0.13390558087955035], [161.93175, 0.23494918241727158], [162.93025, 0.12158276979540167], [251.92938, 0.35280837640712015], [253.92644, 0.3996574793168213], [255.92352, 0.1306959585663802], [321.86697, 0.491777606459947], [323.86395, 1.0], [325.86102, 0.6214128891947315], [327.85797, 0.19367768217322992], [356.83582, 0.224406237118825], [358.83295, 0.47524141154394733], [360.82993, 0.37889927718822597], [362.827, 0.10215084362533826], [391.80484, 0.3062645411757807], [393.80176, 0.7375525810640907], [395.7988, 0.7633709830136646], [397.79581, 0.39858128139988513], [399.79297, 0.12039964195723148]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95354400000002", "peak_comments": {"151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "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": "11", "peaks_json": [[150.04637, 0.22973341862993868], [151.05412, 0.1124176398547218], [186.02303, 0.7829112525582804], [187.02635, 0.10474341635793466], [188.02004, 0.25713584178008586], [220.99202, 0.10210375606350011], [255.96082, 1.0], [256.9642, 0.14152387093300553], [257.95782, 0.9481686568268648], [258.96121, 0.12526467156016707], [259.9549, 0.30203451651377566]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.75883400000004", "peak_comments": {"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": "32", "peaks_json": [[143.94353, 0.19917683692724733], [155.08545, 0.17406773422757627], [165.06982, 0.11842331263254445], [167.08545, 0.10563069247352032], [169.10109, 0.4058375056230976], [177.91374, 0.15695306977314818], [179.9108, 0.2274249426005877], [181.10103, 0.10125548434588039], [183.11674, 0.29783547254467807], [190.1676, 0.4896651847005007], [197.13242, 0.11088573281376884], [199.14803, 0.18079266689645906], [214.87974, 0.10051352756632334], [225.16374, 0.2224999853945516], [226.16644, 0.15015978360567625], [281.22656, 0.11646851941648312], [285.89044, 0.19120109365597743], [287.88751, 0.2607399704385724], [289.88458, 0.12792737002611454], [309.2576, 0.2491695342030391], [337.289, 0.11788583213081807], [355.82809, 0.28559376989992347], [357.82507, 0.5160099083362057], [359.82217, 0.3801103003464412], [361.81924, 0.10720983355630985], [365.3201, 0.16967091003627993], [425.76611, 0.10762696516308444], [427.76276, 0.8192248596416407], [428.76608, 0.11426543357734169], [429.75974, 1.0], [431.75684, 0.6385268360509204], [433.7536, 0.14203798585024158]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "511.63823399999995", "num_peaks": "10", "peaks_json": [[234.84367, 0.43369352460900384], [236.84068, 0.6650499295086983], [238.83771, 0.44043433768188295], [240.83473, 0.13064329351758183], [269.81265, 0.5226724328502642], [271.80963, 1.0], [273.80661, 0.7510671782837015], [275.80356, 0.33307352323284967], [331.80939, 0.1291652453726816], [333.80643, 0.10356789930065016]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "270.020124", "peak_comments": {"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", "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", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "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": "15", "peaks_json": [[82.94498, 0.12358550079761353], [84.98396, 0.16178388108625344], [86.99962, 0.10403278897407038], [108.96066, 0.32232231081818785], [110.95768, 0.2529851482736695], [145.96838, 0.1612639644827754], [146.9762, 0.10685685304298619], [147.96541, 0.10292187634679262], [172.96669, 0.1162758131348273], [180.93718, 1.0], [182.93419, 0.970081435279627], [184.93121, 0.31443599291954033], [216.91392, 0.3749595571839558], [218.91092, 0.48447220719713485], [220.90796, 0.24157583949292516]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043684", "peak_comments": {"84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "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", "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": "12", "peaks_json": [[84.98394, 0.11674729921669122], [108.96063, 0.16541309679560318], [110.95766, 0.14710256941891034], [145.96834, 0.14364803519859948], [147.96538, 0.10023135935718985], [172.96664, 0.10793759803436878], [180.93713, 1.0], [182.93413, 0.9569332500243296], [184.93117, 0.30277119313032647], [216.91385, 0.2545604316360098], [218.91086, 0.3215038755594743], [220.9079, 0.16083102367457688]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043504", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "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", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "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": "13", "peaks_json": [[84.98393, 0.12743808552662747], [108.96062, 0.204934009242788], [110.95764, 0.1805441408131234], [145.96832, 0.1555417745473629], [146.97615, 0.10705343847465693], [147.96536, 0.10372616589365341], [172.96664, 0.10761468791065139], [180.93712, 1.0], [182.93411, 0.9626849076540578], [184.93114, 0.3142059273939285], [216.91383, 0.2599034801934369], [218.91086, 0.340640567260198], [220.9079, 0.16171462447585847]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043654", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "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", "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": "11", "peaks_json": [[84.98393, 0.13729176478711852], [108.96062, 0.21056893250811184], [110.95763, 0.1600108917772944], [145.96832, 0.14426211140229678], [147.96533, 0.10273773160498025], [180.93712, 1.0], [182.93413, 0.9922244956853058], [184.93115, 0.3100645363861578], [216.91385, 0.308632580354543], [218.91084, 0.3884841603462439], [220.9079, 0.1853256752152787]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043594", "peak_comments": {"84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "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", "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": "12", "peaks_json": [[84.98395, 0.11514677109813332], [108.96065, 0.15902631880748616], [110.95767, 0.13881215139284905], [145.96837, 0.17433819772737866], [147.96539, 0.1158377700799888], [172.96669, 0.12468671727985782], [180.93716, 1.0], [182.93417, 0.9604029329413964], [184.9312, 0.3096467440121301], [216.9139, 0.19383878522112022], [218.91093, 0.24660810379845877], [220.90796, 0.1192696278694617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "246.84410400000002", "peak_comments": {"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": "7", "peaks_json": [[107.97605, 0.12669927202096], [214.87953, 0.12106185804651452], [242.88576, 0.10591030358100334], [247.85138, 0.624426461427925], [249.84834, 1.0], [251.84531, 0.6362565602567671], [253.84238, 0.2065958379626832]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.805254", "peak_comments": {"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": "13", "peaks_json": [[141.9371, 0.2369626242602266], [143.93411, 0.14496105624974515], [176.90585, 0.10266443391796096], [178.90289, 0.10278381055486786], [211.87474, 0.1600980795817937], [213.87176, 0.19777157033881917], [246.84361, 0.17558165690825692], [248.84064, 0.2867803035784051], [250.83769, 0.1798511968576649], [281.81253, 0.5143492690729664], [283.80948, 1.0], [285.80646, 0.7967881436308124], [287.8035, 0.34329247999536966]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "314.930014", "peak_comments": {"176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "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": "8", "peaks_json": [[176.0619, 0.256180944368024], [210.02303, 0.11865352352312271], [245.99974, 1.0], [247.00301, 0.15529878980233494], [247.99667, 0.6509146315878063], [249.99373, 0.10951290221335282], [315.93729, 0.1631848677457494], [317.9343, 0.2064044831477943]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.051044", "peak_comments": {"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", "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": "9", "peaks_json": [[165.06973, 0.584350598804732], [176.0619, 0.1298604133102326], [199.03073, 0.2838833840803587], [200.0386, 0.19955104110719868], [201.02777, 0.12001706628696929], [212.03862, 0.12325646716197533], [235.00748, 1.0], [236.01079, 0.11034039904287411], [237.00444, 0.6310846305365071]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "320.920854", "peak_comments": {"165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "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", "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"}, "num_peaks": "11", "peaks_json": [[165.06979, 0.5551509838832829], [176.06195, 0.14979188815851882], [199.03081, 0.17841016698884507], [200.03867, 0.15635927820898882], [212.0387, 0.18236225921782026], [235.00755, 1.0], [236.01086, 0.13846487141545197], [237.00452, 0.6377077382407667], [239.00159, 0.1082383923418258], [245.9997, 0.16072943195798148], [247.99672, 0.10828610184921679]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "318.888594", "peak_comments": {"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": "11", "peaks_json": [[121.0647, 0.11712516374895796], [193.96837, 0.2691090071851058], [195.96542, 0.19488607042197612], [256.93222, 0.26022686673812073], [258.92932, 0.2220386249057203], [260.9263, 0.15915902504862847], [284.92712, 0.11099202095986661], [286.92426, 0.10528561787940137], [319.89587, 0.34044400778055656], [321.89291, 1.0], [323.88989, 0.38846711126989797]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95344400000002", "peak_comments": {"151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "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": "9", "peaks_json": [[150.04633, 0.19675424064870714], [151.05411, 0.10741867997880139], [186.02295, 0.6615747380748548], [188.01996, 0.21788215870051034], [255.96072, 1.0], [256.96405, 0.12984992347004956], [257.9577, 0.9656694610290221], [258.96109, 0.11713529679908387], [259.95474, 0.3100617428074818]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875564", "peak_comments": {"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": "14", "peaks_json": [[126.97234, 0.1139760053801036], [127.97086, 0.1285862154467484], [184.00738, 0.2651781445777974], [253.94518, 0.8670228279793929], [255.94218, 0.825204831033351], [257.93924, 0.26642082185720606], [288.91412, 0.2570604940561985], [290.91113, 0.35259211821957104], [292.9082, 0.15617864584076604], [323.88284, 0.5617695117948425], [325.87982, 1.0], [326.88315, 0.10120138105975197], [327.8768, 0.6270619122201133], [329.87387, 0.20061377955846046]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875294", "peak_comments": {"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": "9", "peaks_json": [[184.00722, 0.1787996380990768], [253.94498, 0.47230986265774205], [255.94197, 0.4243421250101838], [257.93903, 0.1311869406937006], [323.88257, 0.6252434469776557], [325.87955, 1.0], [326.88287, 0.12558926817973268], [327.87649, 0.5884716975468778], [329.87357, 0.1991025371655954]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"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": "17", "peaks_json": [[143.95274, 0.14435782636369077], [144.95125, 0.1882991243292841], [217.96837, 0.31862367315063145], [219.96539, 0.2029870242125643], [287.9061, 0.6930703722038771], [289.90311, 0.8783236590668821], [290.90637, 0.11433919108504711], [291.90015, 0.3660049117831417], [322.87479, 0.14695576433353946], [324.87183, 0.23626033538665936], [326.86887, 0.14854607954961016], [357.84372, 0.5304308720621329], [359.84067, 1.0], [360.84402, 0.12931632161480763], [361.83768, 0.7826022174954016], [362.8411, 0.10219905959239332], [363.83466, 0.329890068176227]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.821024", "peak_comments": {"108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "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": "20", "peaks_json": [[108.98398, 0.11944395091132891], [143.95279, 0.170697498347331], [144.95128, 0.20731272018913255], [145.9498, 0.1502604254202101], [217.96841, 0.365750055622516], [219.96542, 0.22967257145692577], [287.90616, 0.7727412056400431], [288.90942, 0.10509454227071119], [289.90314, 0.9974253577848313], [290.90637, 0.12727472080698266], [291.90021, 0.4722331599831612], [293.89728, 0.10716337973611718], [322.87488, 0.22668296126271914], [324.87186, 0.3732330847527079], [326.8689, 0.23192468311172362], [357.84375, 0.5179800783357102], [359.84073, 1.0], [360.84415, 0.1242162827512577], [361.83774, 0.771675974434451], [363.83472, 0.3284025373471181]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797534", "peak_comments": {"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": "23", "peaks_json": [[125.96443, 0.10519364740534816], [126.96295, 0.1039246591209955], [160.93321, 0.14225803382314006], [161.93175, 0.23561916699761715], [162.93027, 0.11483723441223193], [251.92937, 0.3757637716772571], [253.92639, 0.3709422367288854], [255.92346, 0.10128636318506751], [321.86694, 0.6255620987225311], [323.86392, 1.0], [324.8671, 0.12798475972994441], [325.86096, 0.5885220164813344], [327.85797, 0.1862573843328038], [356.83578, 0.16020175569234843], [358.83282, 0.267397136450887], [360.82986, 0.2275734503243315], [391.80481, 0.4156872600608949], [393.80167, 0.8739450953137411], [394.80502, 0.12031911900979614], [395.79871, 0.784703261517077], [396.80212, 0.11182765339555202], [397.79572, 0.4226051595181361], [399.79269, 0.11401968328038126]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914414", "peak_comments": {"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": "14", "peaks_json": [[109.99176, 0.11956254866316096], [150.04626, 0.23743404372439317], [184.00725, 0.11146855820268203], [219.98395, 1.0], [220.98724, 0.1299549538186953], [221.98093, 0.6463700995601327], [223.97798, 0.10699687266493904], [254.95282, 0.4269302843638292], [256.94983, 0.41247469795907615], [258.94696, 0.12808340158087655], [289.92169, 0.6797940185442729], [291.91867, 0.872578333324925], [292.92203, 0.11318539732402363], [293.91571, 0.41955968983383474]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"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": "10", "peaks_json": [[149.02322, 0.186950241809456], [150.04628, 0.17970502020472892], [219.98398, 0.6878177968060808], [220.98724, 0.10715940930064821], [221.98097, 0.4227938932709468], [289.92172, 0.8007852565584458], [290.92511, 0.11325929556235725], [291.9187, 1.0], [292.92203, 0.14498303172651028], [293.91571, 0.4723283060392258]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"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": "10", "peaks_json": [[150.04626, 0.18666041219279686], [219.98396, 0.7420163556850798], [220.98727, 0.10269741878905546], [221.98094, 0.48662445791189646], [254.9529, 0.1141148796956125], [256.94998, 0.11130339958627042], [289.92172, 0.7911178382696651], [291.9187, 1.0], [292.92203, 0.13254535673106965], [293.91568, 0.4014158193858514]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875444", "peak_comments": {"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", "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": "19", "peaks_json": [[108.98399, 0.10010905345871565], [126.97229, 0.144272806202161], [127.9708, 0.14053400754928005], [184.00729, 0.3294525483551339], [186.00435, 0.10871169991761895], [217.96838, 0.10513255513723739], [253.94508, 1.0], [254.94836, 0.13549704571376575], [255.94206, 0.9678750919777395], [256.9454, 0.12237433538074367], [257.93912, 0.3051480788358078], [288.914, 0.4082757165290239], [290.91101, 0.5182461418930295], [292.90805, 0.24761612065216854], [323.88272, 0.611410470123654], [325.87967, 0.971118588277785], [326.883, 0.12489663961157653], [327.87665, 0.6057319947617469], [329.87372, 0.19973815019105043]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875384", "peak_comments": {"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": "8", "peaks_json": [[184.00726, 0.2184289123482352], [253.94501, 0.5555143003416603], [255.94203, 0.5326602426570348], [257.93909, 0.16377894634762327], [323.88266, 0.6293139761323833], [325.87961, 1.0], [327.87656, 0.6337241179947721], [329.87363, 0.20111698346967805]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.87550400000003", "peak_comments": {"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": "9", "peaks_json": [[184.00734, 0.17586729353059583], [253.9451, 0.46088696200599566], [255.94211, 0.44144316841605397], [257.93915, 0.13953787833547612], [323.88278, 0.627164070596918], [325.87973, 1.0], [326.88306, 0.127401931547596], [327.87665, 0.6277911537364534], [329.87369, 0.20088246943049248]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"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": "13", "peaks_json": [[143.95281, 0.12186479809128566], [144.95129, 0.15084134008401126], [145.94981, 0.11475556872011321], [217.96841, 0.2681144200349916], [219.96544, 0.16696852719929164], [287.90616, 0.5579816661635268], [289.90314, 0.7099100408384966], [291.90018, 0.3437775651435183], [357.84381, 0.523764169746294], [359.84076, 1.0], [360.84412, 0.1268884227519468], [361.83771, 0.785287662262603], [363.83475, 0.3267529677769785]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.836414", "peak_comments": {"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": "15", "peaks_json": [[143.95274, 0.15132014320375844], [144.95126, 0.12949638913900952], [217.96834, 0.35604153693235996], [219.96535, 0.22503870916652924], [287.90607, 0.6502192352411409], [288.90939, 0.1014972467115987], [289.90305, 0.8121455160810562], [290.9064, 0.11906080693812211], [291.90012, 0.3805620953764327], [357.84369, 0.5513754220069388], [359.84064, 1.0], [360.84399, 0.14428620619443422], [361.83758, 0.783697090151979], [362.841, 0.10949574069734469], [363.8346, 0.31273539429709135]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"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": "14", "peaks_json": [[143.95281, 0.11765425970710866], [144.95131, 0.15066335395025868], [145.9498, 0.10964891075316306], [217.9684, 0.2721105823389672], [219.96542, 0.17258976047659536], [287.90616, 0.548282176898278], [289.90314, 0.7180832290813438], [291.90018, 0.3425441019963851], [357.84381, 0.5181126563536642], [359.84076, 1.0], [360.84412, 0.12112084102657891], [361.83771, 0.7953391578255142], [362.8411, 0.10102257339307637], [363.83472, 0.3337230947178776]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"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": "11", "peaks_json": [[143.95276, 0.10194138585975374], [144.95126, 0.11834447359393176], [217.96837, 0.2343739216884521], [219.96538, 0.18259496392875968], [287.9061, 0.5451058033039716], [289.90308, 0.6357453589470978], [291.90015, 0.27893575588576824], [357.84372, 0.4677077884474014], [359.8407, 1.0], [361.83765, 0.7728497029986188], [363.83469, 0.3310555226054107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797624", "peak_comments": {"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": "14", "peaks_json": [[160.93323, 0.11466256087968972], [161.93172, 0.1511312870266689], [162.93024, 0.11911991420769333], [251.92937, 0.3115512336518687], [253.92639, 0.30397417964981344], [321.86694, 0.4805559537785768], [323.86392, 0.8262286041228353], [325.86093, 0.5315069749300312], [327.858, 0.16546971051123657], [391.8049, 0.3772814681212785], [393.8017, 1.0], [395.79868, 0.9570116096002315], [397.79565, 0.5034961290569777], [399.79269, 0.15857337571287303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.001844", "peak_comments": {"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", "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", "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", "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", "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", "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", "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"}, "num_peaks": "10", "peaks_json": [[77.03854, 0.2490465293668955], [79.05421, 0.4322654462242563], [81.06987, 0.8927383676582761], [91.05422, 0.17621662852784134], [93.06988, 0.1086651411136537], [95.08552, 0.21961098398169338], [103.05421, 0.19533943554538521], [105.06987, 0.26085430968726164], [123.11674, 1.0], [124.12013, 0.10585812356979404]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "298.054274", "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", "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", "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", "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", "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", "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", "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"}, "num_peaks": "9", "peaks_json": [[77.03857, 0.25578856152512996], [79.05423, 0.49189774696707106], [81.06989, 0.8716031195840555], [91.05425, 0.18207105719237435], [95.08554, 0.2644887348353553], [103.05423, 0.19050259965337954], [105.0699, 0.22903812824956674], [123.11678, 1.0], [124.12021, 0.12684575389948008]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.180774", "peak_comments": {"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", "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", "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", "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", "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", "95.08553": "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", "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", "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", "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", "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", "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"}, "num_peaks": "15", "peaks_json": [[71.08552, 0.11941837275072957], [79.05422, 0.13118162048878323], [81.06989, 0.5417009385809738], [83.0855, 0.13361539588286328], [85.10119, 0.1362745208504693], [91.05424, 0.20537233383285822], [95.08553, 0.15193631621052156], [115.05422, 0.270211039875607], [123.11678, 0.47303128978828407], [128.06203, 1.0], [129.06982, 0.1748938040134759], [141.06978, 0.21640882919629076], [143.08548, 0.7566393618100078], [171.08034, 0.22246509898480016], [172.08814, 0.12959853973476354]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "325.958844", "peak_comments": {"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", "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", "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", "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", "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", "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", "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", "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"}, "num_peaks": "12", "peaks_json": [[79.05426, 0.14477662959164891], [81.06992, 0.5882551953231137], [91.05428, 0.2173998404810111], [95.08557, 0.12247026548517438], [115.05426, 0.2763622658708247], [123.11682, 0.5740352168844715], [128.06206, 1.0], [129.06545, 0.1784929837939225], [141.06987, 0.21189205297432795], [143.08553, 0.6698412698412698], [171.08035, 0.19726012989403383], [172.08826, 0.1101943151639452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.027914", "peak_comments": {"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", "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"}, "num_peaks": "3", "peaks_json": [[135.04404, 0.11607213506261824], [164.07051, 1.0], [165.07387, 0.10446204421042031]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.02797400000003", "peak_comments": {"79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, 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", "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", "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", "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"}, "num_peaks": "7", "peaks_json": [[79.05426, 0.15483202084206685], [81.06992, 0.19882971728029697], [107.04917, 0.18171135304251004], [123.11681, 0.17848686661427257], [135.04407, 0.1242956593195492], [164.07054, 1.0], [165.07394, 0.1358851419432427]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "354.062544", "peak_comments": {"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", "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": "6", "peaks_json": [[165.06984, 0.621564578609167], [166.07752, 0.7657504519268457], [167.08099, 0.1262454620172233], [179.08542, 0.10610962100334094], [181.10103, 1.0], [182.10442, 0.13922533078281138]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "348.159504", "peak_comments": {"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", "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", "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", "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", "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"}, "num_peaks": "11", "peaks_json": [[97.1012, 0.3281252992326541], [125.09609, 0.17618566686926293], [141.06982, 0.11818114927513881], [152.06195, 0.18774978052072278], [153.06973, 0.1101055214031353], [180.08066, 0.17173207703495844], [181.06464, 1.0], [182.06801, 0.1425798869291145], [209.08347, 0.16276643675519417], [210.06744, 0.129631365529003], [265.0733, 0.25570973701796457]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.96916400000003", "peak_comments": {"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", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, 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", "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", "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", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "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", "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", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "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"}, "num_peaks": "16", "peaks_json": [[79.05424, 0.18103173233329672], [81.06992, 0.7301574848451564], [89.03856, 0.10629573258435193], [91.05427, 0.11011386400129712], [95.08556, 0.14984335200556506], [115.05421, 0.12745759520484537], [123.1168, 0.8356111363909766], [124.12017, 0.10623296878023777], [153.06979, 0.2483772941477983], [154.07768, 0.10013441914714451], [155.08546, 0.15347842232717726], [165.06982, 0.2071205535767523], [168.05693, 0.23700135465210545], [181.06467, 0.11844575899745284], [183.08037, 1.0], [184.08824, 0.26381718995988346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.968644", "peak_comments": {"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", "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", "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", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "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", "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", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "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"}, "num_peaks": "15", "peaks_json": [[79.05424, 0.2212694825617967], [81.0699, 0.7819770286326678], [91.05425, 0.11592502853947767], [95.08554, 0.1661335414579596], [115.05424, 0.10376954080562868], [123.1168, 1.0], [124.12022, 0.1092339771218228], [153.06978, 0.24717983365561588], [154.07761, 0.10073270740628568], [155.08539, 0.15112876546373738], [165.06981, 0.20661999394264147], [168.0569, 0.24452042028749155], [181.06467, 0.14259837383221116], [183.08034, 0.9423153088087971], [184.08366, 0.260331290916292]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.175094", "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", "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", "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 *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, 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", "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", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "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"}, "num_peaks": "14", "peaks_json": [[77.03858, 0.11206461383139828], [79.05424, 0.25956270432987727], [81.0699, 0.9871316776391426], [91.05426, 0.1196312613810255], [93.06992, 0.10701137243604822], [95.08556, 0.229211541053622], [121.10117, 0.26194132214149607], [123.11679, 1.0], [124.12021, 0.10449796628177106], [152.06197, 0.2242058720145043], [153.06972, 0.1266376122905825], [180.08072, 0.11234476215143338], [181.06468, 0.6705297181866475], [209.08353, 0.10903319757592415]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "364.312674", "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", "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", "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", "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", "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", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "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"}, "num_peaks": "14", "peaks_json": [[77.03859, 0.11065027172558209], [79.05425, 0.24311649299496435], [81.06992, 0.9506375579598145], [91.05428, 0.11884878097422347], [93.06995, 0.10080333549384254], [95.08556, 0.22104190556912798], [121.10118, 0.2527234880590318], [123.11681, 1.0], [124.12022, 0.101638455402104], [152.06198, 0.22234132721743033], [153.06979, 0.10410018946003889], [180.08069, 0.10850638181183626], [181.06468, 0.646750511043526], [209.08356, 0.10535286932243107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.152024", "peak_comments": {"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", "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", "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", "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"}, "num_peaks": "8", "peaks_json": [[107.0492, 0.28126786850934826], [152.06204, 0.11462277891057385], [157.04596, 1.0], [181.06477, 0.45840211023723987], [184.03307, 0.19032996731074214], [199.0929, 0.4239705041481913], [225.04298, 0.32955195218521754], [225.07846, 0.32934562147349794]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.151534", "peak_comments": {"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", "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", "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", "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"}, "num_peaks": "7", "peaks_json": [[107.04916, 0.2662992801291935], [157.04588, 1.0], [181.06467, 0.33440143061777505], [184.03294, 0.1652637245330876], [199.0928, 0.3905677764294773], [225.04286, 0.23083127286661861], [225.07837, 0.2601808344662099]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.120624", "peak_comments": {"115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "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", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "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", "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", "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", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "13", "peaks_json": [[115.05422, 0.13834418866958106], [125.01525, 1.0], [126.01859, 0.1006623852114002], [127.01228, 0.32405119542549976], [141.06985, 0.11812908078993653], [152.00226, 0.2683253513372186], [152.06195, 0.11785334721816951], [167.06209, 0.18376884067864369], [169.06471, 0.14544544356965217], [181.06465, 0.42773326480149415], [209.08351, 0.10335101062154273], [225.04283, 0.5379544138341512], [225.07832, 0.5269313173550636]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.121414", "peak_comments": {"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", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "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", "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", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "8", "peaks_json": [[125.01526, 1.0], [127.01229, 0.2448858925616286], [141.06985, 0.12025130391985228], [167.06207, 0.1791068933510823], [169.03462, 0.11994080748890966], [181.06467, 0.3667458322460453], [225.04283, 0.49084531001747367], [225.07834, 0.28912502766391074]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "488.117384", "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", "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", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "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", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"}, "num_peaks": "15", "peaks_json": [[77.03859, 0.17871327345759805], [91.05428, 0.34011824705510674], [92.0621, 0.11608069684524078], [93.06994, 0.2044274946969355], [147.06555, 0.10369183553730198], [171.98817, 0.5830888658211851], [180.08067, 0.19115855034526336], [181.0647, 1.0], [182.06799, 0.10088233966692242], [191.00095, 0.10227016292819426], [207.03229, 0.4587263618720946], [229.00143, 0.11325991785891591], [252.90463, 0.28197635058897863], [254.90257, 0.10021663582614974], [266.99918, 0.15253644446450332]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "306.914694", "peak_comments": {"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", "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", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "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", "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", "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", "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": "19", "peaks_json": [[97.97922, 0.13879261662477438], [98.98415, 0.24827355840742915], [106.94496, 0.15296032598465303], [108.94201, 0.11051071667164945], [109.0049, 0.43091834512591676], [168.92459, 0.2433996596944632], [170.9216, 0.24906342158393405], [196.91951, 0.5189364160142913], [198.91653, 0.4678573669505007], [200.91356, 0.15024009625996096], [241.91696, 1.0], [243.91408, 0.6419760605020429], [245.9111, 0.10030524151727549], [269.94836, 0.7031406288639627], [271.94546, 0.4550128629587389], [277.89368, 0.13607976879892814], [279.89072, 0.13491527425599686], [297.97955, 0.3228122820032997], [299.97653, 0.20004023134870982]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "448.093024", "peak_comments": {"141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "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", "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", "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"}, "num_peaks": "8", "peaks_json": [[141.05103, 0.4631929584399054], [152.062, 0.12213888588685952], [161.05722, 0.14425399570109393], [180.08073, 0.15807774055261356], [181.0647, 1.0], [182.06804, 0.1305368829328626], [197.03386, 0.2771608007012741], [209.08357, 0.1316406690923064]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "382.080304", "peak_comments": {"127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "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", "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", "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"}, "num_peaks": "5", "peaks_json": [[127.03537, 0.168334265377461], [141.051, 0.2939479080255476], [161.05719, 0.1010266564620506], [177.03206, 1.0], [197.03381, 0.1809211974993059]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.038864", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "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"}, "num_peaks": "6", "peaks_json": [[91.05428, 0.47580434751839906], [127.03094, 0.44154265093458106], [129.02795, 0.14968665704040918], [143.01034, 0.17482552964667433], [163.01645, 1.0], [165.00458, 0.14328053134377622]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"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", "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", "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", "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"}, "num_peaks": "9", "peaks_json": [[91.05429, 0.15175561626672698], [127.03095, 0.19163763551255503], [153.06985, 0.14876642246854715], [155.08548, 0.12241669131849583], [163.00758, 0.10724868185219344], [165.06987, 0.14995319052673708], [168.05693, 0.15806323629213287], [183.08038, 1.0], [184.08372, 0.1565472358048967]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "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"}, "num_peaks": "10", "peaks_json": [[91.05429, 0.19547604416885464], [127.03095, 0.24765841759305812], [129.02797, 0.11401085600432005], [153.06985, 0.16680399605236207], [155.08548, 0.12323892519970951], [163.00758, 0.14838509952889037], [165.06987, 0.16623745414595087], [168.05696, 0.18142608420386197], [183.0804, 1.0], [184.08377, 0.15932582909707094]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "284.002364", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "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", "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", "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", "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", "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", "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", "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", "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"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.168145974255276], [79.05422, 0.6805053505601087], [81.06988, 1.0], [91.05424, 0.26549395750569654], [93.0699, 0.25041456402180784], [95.08552, 0.24526681221144556], [105.06988, 0.15652625174474785], [108.05694, 0.11944812283024946], [121.06475, 0.10535294608878232], [123.11676, 0.963381172231965], [136.08823, 0.19858511387089461]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.050614", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "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", "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", "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", "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", "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", "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"}, "num_peaks": "13", "peaks_json": [[77.03854, 0.18083572381843563], [79.05421, 0.7096404301339183], [81.06986, 0.9422371872555185], [91.05421, 0.4500184080136219], [93.06988, 0.2500076700056758], [95.0855, 0.24281703968460935], [105.06985, 0.1285608001349921], [107.08549, 0.13308610348371658], [108.05691, 0.12214867539001979], [121.06473, 0.1156138305542346], [123.11674, 1.0], [124.12011, 0.10184233536332817], [136.08816, 0.2136441730966881]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.02934400000004", "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", "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", "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", "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", "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", "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", "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", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"}, "num_peaks": "10", "peaks_json": [[77.03856, 0.12844251489996283], [79.05423, 0.2176794230367931], [93.06992, 0.12353608819352901], [94.07774, 0.18497330476340743], [127.03088, 0.26016531197035786], [163.00751, 0.1320587142515409], [181.06467, 1.0], [182.06804, 0.11046331122726834], [209.08348, 0.17916600925299145], [285.00958, 0.1042717468202385]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "401.045884", "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", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "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", "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", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"}, "num_peaks": "13", "peaks_json": [[77.03857, 0.10345761313158014], [91.05425, 0.6526462377584507], [127.03088, 0.8703475665185968], [129.02791, 0.28804631641383044], [152.06195, 0.22009967312887233], [153.06969, 0.12444312635793356], [163.00752, 0.4781473434467819], [165.00453, 0.2950414874892816], [180.08063, 0.16545352563069365], [181.06464, 1.0], [182.06812, 0.1477689594924794], [209.08368, 0.20075818628430697], [227.02203, 0.12793748831451837]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.030384", "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", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "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", "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", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "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"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.1779667495868692], [91.05426, 0.24018042495133585], [127.03088, 0.6830566386149386], [129.02792, 0.23427015519603864], [153.06978, 0.17265632810524398], [163.00751, 0.39861093958586946], [165.00459, 0.2778120828261087], [180.08069, 0.1329369630034756], [181.06468, 1.0], [207.03229, 0.24093317572613987], [209.08345, 0.15510782566762524]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.029714", "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", "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", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "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", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "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", "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", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "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", "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", "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", "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", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "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", "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"}, "num_peaks": "32", "peaks_json": [[77.03857, 0.1638127395021036], [79.05423, 0.11922180239569097], [91.05426, 0.755821743441327], [95.08554, 0.12224991290832596], [105.06989, 0.12653750301471178], [107.04913, 0.3217836374842565], [109.10128, 0.15277219497816008], [115.05424, 0.20360693517699707], [116.04948, 0.16113299568561246], [127.03089, 1.0], [128.062, 0.11873944850872256], [129.02788, 0.3515287938473082], [133.06482, 0.10603746281855454], [141.06982, 0.32775946619503177], [152.06195, 0.23750569445561004], [153.06984, 0.19398665487579386], [155.08553, 0.10367928826004234], [157.04588, 0.40600798563657314], [163.00749, 0.5632821502264383], [165.00453, 0.31369081115845326], [168.0571, 0.13203097783851864], [169.03462, 0.2486266312940483], [169.06461, 0.2514135648631991], [180.08069, 0.17898008950344346], [181.06468, 0.9590267170458504], [182.06798, 0.15290618216898463], [197.05962, 0.15931076989039847], [199.0928, 0.16102580593295282], [206.05988, 0.1633571830533001], [209.08369, 0.5056140632955489], [225.04286, 0.3618994024171289], [225.07803, 0.1171851970951577]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.047224", "peak_comments": {"91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "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", "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", "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"}, "num_peaks": "10", "peaks_json": [[91.05431, 0.547629697062182], [127.03095, 0.5992138455790653], [129.02802, 0.20487899852135613], [163.00761, 0.36812443761543684], [165.00465, 0.1845884265861218], [199.05534, 0.4482869305774078], [206.06009, 1.0], [207.03238, 0.17336967675056172], [227.0222, 0.19764364156830966], [227.0398, 0.12344834481343303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.046584", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "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", "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"}, "num_peaks": "14", "peaks_json": [[91.05428, 0.6327636337242813], [127.03091, 0.8218831254776553], [128.06203, 0.1034852295093866], [129.02795, 0.2641225871734332], [163.00754, 0.44051883509736695], [165.00456, 0.27428410405734854], [170.05249, 0.10751141035876986], [199.05527, 0.6655366604473629], [206.06003, 1.0], [207.03232, 0.12467071134887732], [207.06331, 0.1544977520846053], [226.04178, 0.167887044919882], [227.02212, 0.15232028418090915], [227.03966, 0.13108356780250793]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "430.079604", "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", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "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"}, "num_peaks": "7", "peaks_json": [[77.03859, 0.13598754087228657], [91.05429, 0.33235904135574207], [163.00755, 0.39504587291394494], [206.06004, 1.0], [207.03236, 0.24363942339629327], [226.04187, 0.14731737561170036], [227.03975, 0.13536753688654665]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "428.081594", "peak_comments": {"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", "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", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "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", "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", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"}, "num_peaks": "10", "peaks_json": [[127.03092, 0.48260238542693934], [129.02791, 0.2632063710622779], [163.00755, 0.2655880765867183], [165.00456, 0.196993096775394], [170.05254, 0.10753958655080662], [199.05522, 0.3751930483970005], [206.06003, 1.0], [207.0323, 0.21181363154271254], [207.06334, 0.10978173901717433], [226.04182, 0.16675660085964683]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "388.80601745703103", "peak_comments": {"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", "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": "13", "peaks_json": [[261.88931, 0.184873825589], [263.88635, 0.2360031742993412], [265.88342, 0.11072761640426855], [324.8526, 0.25167248887400107], [326.84967, 0.4096204000574245], [328.84668, 0.25662076693624286], [354.84448, 0.1258583768004977], [387.81625, 0.528504091496387], [389.81326, 1.0], [390.81659, 0.12695881386482907], [391.81024, 0.8043642628128439], [392.81351, 0.10536101673286437], [393.80704, 0.33757158124770703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.763964234375", "peak_comments": {"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", "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": "16", "peaks_json": [[211.88673, 0.11870125249586526], [212.88522, 0.10467431002328353], [295.85001, 0.16161239215508005], [297.84705, 0.26129508763621007], [299.84409, 0.17514624976024154], [358.81348, 0.2143645873220598], [360.81058, 0.40865046197135146], [362.80759, 0.32697649682915814], [364.80456, 0.1462915077844092], [421.77728, 0.44904631217281815], [423.77426, 1.0], [424.77759, 0.13174457647233725], [425.77124, 0.9570348204658515], [426.77435, 0.12390183668314844], [427.76782, 0.5087323103484505], [429.7648, 0.16278225107853617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "147.08087400000002", "peak_comments": {"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", "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", "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", "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", "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", "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", "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": "12", "peaks_json": [[77.0386, 0.2448678043679571], [78.04646, 0.13735712824658236], [91.05427, 0.5273310814726836], [103.05427, 0.19756825159830083], [105.06993, 0.28634415391833234], [115.05426, 0.49127674269906446], [116.06207, 0.16214757793454446], [117.06987, 0.5735036306364669], [121.06479, 0.37853347038546437], [133.06482, 0.15498913507873804], [147.08041, 1.0], [148.08815, 0.8900286027438449]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "211.075774", "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", "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", "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", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"}, "num_peaks": "5", "peaks_json": [[77.03856, 0.30732997361585906], [91.05422, 0.5078508892216427], [105.03348, 1.0], [167.08539, 0.21308147171458564], [194.07245, 0.418241401060209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.09152400000002", "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", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "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", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "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", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "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"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.25530284412480553], [91.05424, 0.8788962682936076], [103.05421, 0.5969465451521284], [104.06203, 0.13535259199795555], [115.05421, 0.3495743177168721], [131.04913, 0.7932030671435805], [178.07758, 0.22638491935402022], [191.0854, 0.14728061355363228], [192.09318, 1.0], [193.09659, 0.14063125529755255], [193.10103, 0.5960646715411162]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "227.070714", "peak_comments": {"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"}, "num_peaks": "1", "peaks_json": [[91.05424, 1.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "151.11221400000002", "peak_comments": {"81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "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", "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"}, "num_peaks": "6", "peaks_json": [[79.04166, 0.17295512443673125], [81.06988, 0.5005549937250594], [93.06992, 0.28918492676187163], [95.08552, 1.0], [108.09333, 0.4561044864433972], [109.10117, 0.22366733227110377]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.12787400000002", "peak_comments": {"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", "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", "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", "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": "18", "peaks_json": [[77.03862, 0.11760568715361831], [79.04168, 0.3959208513702351], [81.0699, 0.5621251740091613], [83.08554, 0.10888754985718681], [84.09339, 0.2554923599808266], [91.05428, 0.16958389177536887], [93.06993, 1.0], [94.07328, 0.12440949612156142], [95.08556, 0.1812670289520717], [96.09336, 0.14810610956475198], [107.08556, 0.10533055824225436], [108.09336, 0.31074923958294093], [111.08046, 0.40283157593591057], [121.10119, 0.10458978088533957], [125.09611, 0.32708022954855853], [136.1247, 0.10420559890448972], [139.11172, 0.8219426795163298], [154.13515, 0.12456164254845895]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "145.02893400000002", "peak_comments": {"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", "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": "4", "peaks_json": [[89.0386, 0.4870012773407293], [90.04643, 0.3448134504394033], [118.04131, 1.0], [146.03621, 0.585238617405628]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "135.117424", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "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", "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", "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", "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"}, "num_peaks": "11", "peaks_json": [[77.03864, 0.32255587786324036], [79.0417, 0.7359610110090299], [80.04501, 0.14367685985362702], [91.0543, 0.7038486937777477], [92.06211, 0.3941772703044063], [93.06995, 1.0], [94.07774, 0.5305811253970546], [95.08557, 0.1434212179350485], [105.06997, 0.120635293635408], [107.08558, 0.2317084217741205], [121.10121, 0.24485442413059452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.15912400000002", "peak_comments": {"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", "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", "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", "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", "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", "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"}, "num_peaks": "7", "peaks_json": [[79.05421, 0.14229954294402963], [91.05421, 0.319914518209734], [105.06989, 0.14183770259524306], [107.08549, 0.5066771645246941], [123.08036, 0.15018819003067244], [135.08035, 1.0], [150.10378, 0.1850430251355921]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.15143400000002", "peak_comments": {"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": "3", "peaks_json": [[176.11955, 0.11381433734092396], [191.14296, 1.0], [192.14627, 0.13017957564307234]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.060134", "peak_comments": {"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", "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", "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", "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": "11", "peaks_json": [[77.0386, 0.3248874952431303], [78.04645, 0.28926145004428394], [103.05426, 0.5039545514268339], [104.06206, 0.49785614516618326], [105.06993, 0.1084593602283411], [131.04918, 0.7429122286952542], [132.05696, 0.40188961593438544], [135.04404, 0.34041972120841657], [161.05968, 0.3536892238065684], [162.06741, 1.0], [163.07077, 0.10880404704966243]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.159064", "peak_comments": {"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", "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", "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", "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", "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", "121.10109": "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", "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", "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", "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", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "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": "18", "peaks_json": [[77.03856, 0.1141222566136305], [79.05422, 0.15491278409023013], [91.05421, 0.48464569043732547], [92.06203, 0.12381189997513202], [93.06989, 0.15769115481127444], [105.06986, 0.22726797025855275], [107.08548, 0.4077774757505771], [119.08548, 0.19963438915529758], [121.10109, 0.38936963764576604], [133.1011, 0.14983245876123258], [135.08037, 0.2753259975524476], [149.09595, 0.18021145454021725], [163.11159, 0.6988833812600606], [164.11935, 0.14881578992055705], [173.13232, 0.21249127199391496], [191.14282, 1.0], [192.14613, 0.14205363709582775], [206.16634, 0.5569541469459746]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.17372400000002", "peak_comments": {"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", "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", "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": "6", "peaks_json": [[128.06143, 0.12371599499868], [131.08493, 0.12904198125290134], [173.09522, 0.45909119459511977], [229.15759, 1.0], [230.16087, 0.17592855895050794], [244.181, 0.4523661317596579]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.173744", "peak_comments": {"145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "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": "5", "peaks_json": [[145.10046, 0.11810808235029101], [187.14716, 0.18011601567990204], [229.15759, 1.0], [230.16087, 0.1742571347982541], [244.18102, 0.1301659539730184]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "319.97301400000003", "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", "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", "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", "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", "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"}, "num_peaks": "9", "peaks_json": [[72.08071, 0.22587526919209258], [91.0542, 0.22427271509295071], [98.05999, 0.43331789292910683], [116.07054, 0.9714509082687742], [117.06978, 0.2333563734106343], [119.08544, 0.5147344085538571], [120.08067, 0.1344525152380423], [134.09628, 1.0], [135.09959, 0.10297833598370346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "178.08668400000002", "peak_comments": {"93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "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": "4", "peaks_json": [[93.05727, 1.0], [120.08067, 0.28110377876761655], [137.04703, 0.6101439390017424], [179.09396, 0.2754030792456191]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "165.070344", "peak_comments": {"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", "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": "2", "peaks_json": [[110.03617, 1.0], [152.08307, 0.11632995188805319]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "386.391684", "peak_comments": {"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", "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"}, "num_peaks": "2", "peaks_json": [[132.0443, 1.0], [164.0705, 0.23821040320087175]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.056014", "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", "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", "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", "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", "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": "6", "peaks_json": [[72.04432, 0.5929045335426067], [89.03851, 0.1614245767415413], [100.0756, 1.0], [125.01517, 0.4235410543437568], [127.01216, 0.13341118022531712], [257.06329, 0.1340559132429174]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.06016400000001", "peak_comments": {"91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "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": "4", "peaks_json": [[91.05419, 0.1643406181642489], [93.06985, 0.11887193147785352], [121.06469, 1.0], [136.08818, 0.2587468224712209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "247.003924", "peak_comments": {"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", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "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", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "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", "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", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "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", "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", "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": "34", "peaks_json": [[69.06981, 0.429597513009656], [70.07766, 0.16370099857900122], [71.08546, 0.30060809879232425], [72.98389, 0.10070869802286485], [83.08545, 0.3575045155336436], [84.09332, 0.17147977172565787], [85.1011, 0.5662371800068036], [89.03851, 0.14934378401372916], [90.03379, 0.16042909867384994], [96.98391, 0.17962054967918406], [97.10112, 0.1751497037103241], [98.98093, 0.11704810541579976], [99.04396, 0.11865270471285225], [108.98388, 0.18314879748585064], [111.11673, 0.196697130497017], [123.99477, 0.5673512541301458], [125.00257, 0.7076934162237737], [125.99178, 0.24530969944247796], [127.01214, 0.23040584029802869], [132.9605, 0.6002860704014478], [133.01334, 0.26527054056844107], [134.9575, 0.37286945448473724], [158.96364, 0.17669090886416403], [159.97142, 1.0], [160.9792, 0.3223259622919165], [161.96841, 0.6175594155544978], [162.97624, 0.13768168657519897], [163.96542, 0.12257032419695556], [172.96663, 0.1261259388741893], [186.95848, 0.4502044201306543], [187.96631, 0.10867696076699292], [188.95548, 0.2970642622619169], [248.0112, 0.7190828842048815], [250.00818, 0.4528794451245747]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.992484", "peak_comments": {"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", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "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", "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", "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": "17", "peaks_json": [[90.03382, 0.3274161193908541], [91.04161, 0.8064018946724378], [116.93333, 0.10693448908151358], [118.9313, 0.11244330789518343], [142.949, 0.24868779860601298], [144.94694, 0.25042905947078464], [168.95209, 0.19387580398087417], [169.95987, 1.0], [170.95, 0.3551972732852014], [171.95775, 0.9920195502862215], [172.96568, 0.15721563074658418], [196.94698, 0.38548335934092853], [197.95477, 0.11785504506582549], [198.94492, 0.39930996776362654], [199.95273, 0.1183248374352836], [257.99976, 0.8012772632910602], [259.99765, 0.785952286253879]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "213.042944", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "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", "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", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "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", "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", "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": "13", "peaks_json": [[72.98392, 0.10535490417145596], [75.02291, 0.14299648086462505], [90.03381, 0.3275971793171094], [98.99955, 0.5958452378480302], [100.99663, 0.19381221750316877], [125.00259, 0.22193191289417227], [126.01041, 1.0], [127.01817, 0.21839547296601264], [128.00742, 0.32852521232686793], [152.99745, 0.286286324801985], [154.00523, 0.10043379461164714], [214.05022, 0.6355426972546021], [216.04733, 0.2031319409071902]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.134924", "peak_comments": {"72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "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": "3", "peaks_json": [[72.04431, 0.11150547642532231], [166.09738, 1.0], [238.1422, 0.1533218087132717]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "324.160204", "peak_comments": {"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", "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", "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", "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"}, "num_peaks": "9", "peaks_json": [[91.05426, 0.22138271111950902], [148.11203, 1.0], [149.11537, 0.1093025842571651], [176.10707, 0.25571026608033676], [204.10211, 0.12276655701565245], [206.11768, 0.21344870912053093], [207.12549, 0.11449717796185789], [234.11256, 0.1012714124651347], [266.15402, 0.10359642405908875]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.97954400000003", "peak_comments": {"140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "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"}, "num_peaks": "6", "peaks_json": [[140.97365, 0.10227554773894681], [183.99214, 0.3394309021913436], [185.98914, 0.1020113493797883], [199.01553, 1.0], [200.01884, 0.10184204428449267], [201.01256, 0.3140141716969388]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "341.024794", "peak_comments": {"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", "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", "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", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "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", "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": "10", "peaks_json": [[111.99476, 0.3160822892636347], [113.99184, 0.12400786728746356], [139.98964, 1.0], [141.98671, 0.3051085037835564], [166.06508, 0.11609455578038365], [167.07283, 0.14631701355122276], [204.03365, 0.1062940767850939], [307.06305, 0.13979341011406635], [342.03207, 0.4581508119249985], [344.02899, 0.2984238654054973]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "473.073134", "peak_comments": {"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", "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": "5", "peaks_json": [[179.98451, 0.37049869248193085], [181.98148, 0.11965460952179899], [331.00891, 1.0], [332.0123, 0.13923764545821748], [333.00571, 0.32110895205296974]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "287.106314", "peak_comments": {"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", "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", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "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", "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", "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", "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", "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"}, "num_peaks": "16", "peaks_json": [[82.03995, 0.1146431042219639], [125.0152, 0.2626570540410046], [127.01221, 0.10794490477356834], [128.04938, 0.16740667542899787], [137.0152, 0.161972384205126], [150.01045, 0.5049080294895553], [152.03859, 0.470306270279257], [154.03566, 0.10749242930383439], [163.01825, 0.1302588500595169], [164.026, 0.14877878559820573], [179.02441, 1.0], [179.06207, 0.30353192723485456], [180.0277, 0.1128520078818985], [181.02135, 0.3269512460383307], [206.07307, 0.10884834262370184], [245.05876, 0.20821515796837928]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.118674", "peak_comments": {"77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "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", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "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", "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", "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", "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", "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"}, "num_peaks": "12", "peaks_json": [[77.03852, 0.13491172110709232], [91.05418, 0.43739512183683593], [103.05415, 0.13115067055422935], [105.06986, 0.3145969532611619], [117.06985, 0.11243884402649401], [118.0651, 0.23552649889106986], [120.05232, 0.3526092775444884], [131.07288, 0.12458339540776286], [132.08066, 1.0], [133.08403, 0.1736467175870348], [163.09906, 0.29109583512344017], [233.09195, 0.19269210401593476]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.095024", "peak_comments": {"103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "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", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "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", "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", "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", "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", "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"}, "num_peaks": "14", "peaks_json": [[103.05417, 0.22464633654973182], [115.05418, 0.2668501365558012], [117.06979, 0.19116384963468105], [129.03339, 0.11717838827798473], [131.04907, 0.16890527657544951], [145.06473, 1.0], [146.06805, 0.13516674440333543], [146.07242, 0.2534622947443969], [172.0518, 0.1254837592791993], [173.05965, 0.23370146495144556], [189.05454, 0.15358406271761718], [204.07812, 0.17790941376202443], [303.05005, 0.411856858432362], [335.07614, 0.4918770105411724]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.201004", "peak_comments": {"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", "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", "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", "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", "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"}, "num_peaks": "8", "peaks_json": [[118.07756, 0.10336478021372518], [119.08542, 0.12974179826433763], [131.04904, 0.1165863594791515], [147.08028, 0.11549313272147553], [149.05957, 0.21192795901079908], [161.05957, 0.1329130154446775], [176.08305, 1.0], [177.09068, 0.28225707695843666]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.150854", "peak_comments": {"111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "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", "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", "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", "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"}, "num_peaks": "9", "peaks_json": [[111.05381, 0.1320447030548559], [126.06599, 0.15943206250305633], [141.06429, 0.16287312391443048], [154.07208, 0.5409097402780192], [168.08786, 0.19238015106006923], [169.09558, 0.9703220582537293], [170.09889, 0.11011684736634435], [210.13466, 1.0], [211.13805, 0.11438598953741325]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "393.134024", "peak_comments": {"95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "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", "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", "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": "6", "peaks_json": [[95.08548, 0.17374795332297266], [177.05456, 0.20310229603941682], [191.07013, 0.5967481081795467], [192.07793, 1.0], [193.08139, 0.10202417831586139], [394.1413, 0.18223996385450283]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "295.041094", "peak_comments": {"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", "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", "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"}, "num_peaks": "9", "peaks_json": [[158.97618, 0.20912055348292075], [160.97324, 0.127487536395986], [171.98398, 0.10908833040057844], [172.95552, 1.0], [173.95883, 0.14452908038919451], [174.95252, 0.6364357500451733], [176.94954, 0.1058126554053133], [215.00235, 0.44429322250835956], [216.9995, 0.294384250540701]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "188.062304", "peak_comments": {"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", "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", "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": "10", "peaks_json": [[106.9949, 0.32495555626069583], [108.00269, 0.11435555241654409], [134.98975, 0.3732292876138588], [135.9976, 0.21920993697297164], [138.9669, 0.20580547659690668], [152.98254, 0.3157339139594683], [166.96188, 0.2043447842424354], [180.97748, 1.0], [181.98511, 0.5385390995154208], [182.97327, 0.1311729769327013]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "315.14903400000003", "peak_comments": {"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", "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", "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", "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", "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", "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", "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", "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": "16", "peaks_json": [[96.04433, 0.15366304012116075], [108.01128, 0.10772456244940092], [109.076, 0.14274641304448205], [138.10248, 0.20519399265114055], [150.10251, 0.22129058059273138], [164.08185, 0.1503083914699053], [165.10226, 0.13892422630218568], [166.09743, 0.42540797354328513], [192.14941, 0.12055548942972974], [193.14471, 0.7284656972848622], [194.148, 0.1070868985699378], [208.14435, 1.0], [209.14763, 0.15107895970850824], [230.05931, 0.11174337376471542], [273.10129, 0.694472245793799], [316.15631, 0.22571482587758948]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "304.147994", "peak_comments": {"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", "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", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "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", "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", "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", "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", "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", "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", "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", "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"}, "num_peaks": "22", "peaks_json": [[77.03848, 0.27626739122114724], [83.06027, 0.47863662092123366], [84.04433, 0.18401959036586274], [91.05416, 0.10705221948944793], [100.02142, 0.33851121881061874], [104.04937, 0.5338234198085178], [105.0572, 0.9634476667009103], [106.06498, 0.6809277197986475], [107.07278, 0.10091941572345667], [115.03233, 0.313505427612032], [116.0527, 0.15747427197080027], [119.03644, 0.3339994722455549], [131.07619, 0.22633643237995096], [140.1306, 0.11622578020034526], [157.07927, 0.16554881426467893], [171.09488, 0.44964013995564445], [172.10262, 0.49321296704757644], [175.08643, 1.0], [176.08974, 0.11057296608069808], [190.10986, 0.15803959366936385], [248.09746, 0.14830866786317864], [249.10548, 0.2649070487447703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "234.05891400000002", "peak_comments": {"86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-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", "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": "4", "peaks_json": [[86.98994, 0.23275434394540162], [143.01614, 1.0], [218.03969, 0.14487252430858777], [235.06619, 0.43433546004682727]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.079514", "peak_comments": {"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", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "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", "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", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "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", "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", "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": "13", "peaks_json": [[79.05419, 0.1392834489952906], [91.0542, 0.1456948233889637], [105.06984, 0.29471655075385655], [115.05416, 0.14265948876449097], [133.0647, 0.3868381358475808], [137.05962, 0.565607729176301], [161.0596, 1.0], [162.06293, 0.1395183569693118], [163.07518, 0.1571750863529426], [179.07016, 0.3858738890199595], [207.1015, 0.9146502804597079], [208.1048, 0.1224932435932507], [286.08679, 0.294378369815484]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "310.10087400000003", "peak_comments": {"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", "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", "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", "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", "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", "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"}, "num_peaks": "10", "peaks_json": [[77.03851, 0.1341728006141734], [91.04161, 0.14196713486951465], [103.05415, 0.13231626786608644], [206.07457, 0.2477103476704148], [210.11507, 0.1254196447843151], [237.10208, 0.5638187350251782], [238.10997, 0.737876380592742], [239.11317, 0.12354824276317873], [268.09, 1.0], [269.09351, 0.15574634382295574]]}], "queries": [{"ionmode": "negative", 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\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ri_match_60.json	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "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, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"]]}
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/usescore_json_score_out.json	Mon Sep 02 12:12:30 2024 +0000
@@ -0,0 +1,1 @@
+{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "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", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "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, 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\ No newline at end of file